2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane

C61H53Br4F4N9O8S5 — CID 157119590

IUPAC2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane
SMILESC.Cc1c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)ccc2sc(=O)[nH]c12.Cc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc(S)c1N.Cc1c(Br)ccc2sc(=O)[nH]c12.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C19H14FN3O2S2.C12H11FN2OS.C8H6BrNOS.2C7H5BrFNO2.C7H8BrNS.CH4/c1-8-10(3-5-14-16(8)22-19(25)27-14)9-2-4-13-15(6-9)26-18(21-13)23-17(24)11-7-12(11)20;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-4-5(9)2-3-6-7(4)10-8(11)12-6;2*1-4-5(8)2-3-6(9)7(4)10(11)12;1-4-5(8)2-3-6(10)7(4)9;/h2-6,11-12H,7H2,1H3,(H,22,25)(H,21,23,24);2-4,7-8H,5H2,1H3,(H,14,15,16);2-3H,1H3,(H,10,11);2*2-3H,1H3;2-3,10H,9H2,1H3;1H4/t11-,12+;7-,8+;;;;;/m11...../s1
InChIKeyAHUSGAUVMAKKIR-NFSUGENSSA-N
MW1596.09 g/mol
LogP18.91
Rot. Bonds7

About 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane

2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane (PubChem CID 157119590) has the molecular formula C61H53Br4F4N9O8S5 and a molecular weight of 1596.09 g/mol. Its IUPAC name is 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane.

Molecular Properties

Compound Name2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane
PubChem CID157119590
Molecular FormulaC61H53Br4F4N9O8S5
Molecular Weight1596.09 g/mol
Exact Mass1590.93
IUPAC Name2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane
SMILESC.Cc1c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)ccc2sc(=O)[nH]c12.Cc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc(S)c1N.Cc1c(Br)ccc2sc(=O)[nH]c12.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C19H14FN3O2S2.C12H11FN2OS.C8H6BrNOS.2C7H5BrFNO2.C7H8BrNS.CH4/c1-8-10(3-5-14-16(8)22-19(25)27-14)9-2-4-13-15(6-9)26-18(21-13)23-17(24)11-7-12(11)20;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-4-5(9)2-3-6-7(4)10-8(11)12-6;2*1-4-5(8)2-3-6(9)7(4)10(11)12;1-4-5(8)2-3-6(10)7(4)9;/h2-6,11-12H,7H2,1H3,(H,22,25)(H,21,23,24);2-4,7-8H,5H2,1H3,(H,14,15,16);2-3H,1H3,(H,10,11);2*2-3H,1H3;2-3,10H,9H2,1H3;1H4/t11-,12+;7-,8+;;;;;/m11...../s1
InChIKeyAHUSGAUVMAKKIR-NFSUGENSSA-N
XLogP18.91
TPSA262.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.09
LogP ≤ 518.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane?
The IUPAC name of 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane (CID 157119590) is 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane.
What is the SMILES notation for 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane?
The canonical SMILES for 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane is C.Cc1c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)ccc2sc(=O)[nH]c12.Cc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc(S)c1N.Cc1c(Br)ccc2sc(=O)[nH]c12.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane?
The InChIKey is AHUSGAUVMAKKIR-NFSUGENSSA-N. The full InChI is InChI=1S/C19H14FN3O2S2.C12H11FN2OS.C8H6BrNOS.2C7H5BrFNO2.C7H8BrNS.CH4/c1-8-10(3-5-14-16(8)22-19(25)27-14)9-2-4-13-15(6-9)26-18(21-13)23-17(24)11-7-12(11)20;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-4-5(9)2-3-6-7(4)10-8(11)12-6;2*1-4-5(8)2-3-6(9)7(4)10(11)12;1-4-5(8)2-3-6(10)7(4)9;/h2-6,11-12H,7H2,1H3,(H,22,25)(H,21,23,24);2-4,7-8H,5H2,1H3,(H,14,15,16);2-3H,1H3,(H,10,11);2*2-3H,1H3;2-3,10H,9H2,1H3;1H4/t11-,12+;7-,8+;;;;;/m11...../s1.
What are the key properties of 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane?
2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane has a molecular weight of 1596.09 g/mol, XLogP of 18.91, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-3-methylbenzenethiol;bis(1-bromo-4-fluoro-2-methyl-3-nitrobenzene);5-bromo-4-methyl-3H-1,3-benzothiazol-2-one;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-2-oxo-3H-1,3-benzothiazol-5-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;methane is sourced from PubChem (CID 157119590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).