1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide

C13H14Br2N2OS — CID 80592110

IUPAC1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(C(N)=S)CCC2)c(Br)c1
InChIInChI=1S/C13H14Br2N2OS/c1-7-5-8(14)10(9(15)6-7)17-12(18)13(11(16)19)3-2-4-13/h5-6H,2-4H2,1H3,(H2,16,19)(H,17,18)
InChIKeyGCILPEXRNDDJNZ-UHFFFAOYSA-N
MW406.14 g/mol
LogP3.91
Rot. Bonds3

About 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide (PubChem CID 80592110) has the molecular formula C13H14Br2N2OS and a molecular weight of 406.14 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
PubChem CID80592110
Molecular FormulaC13H14Br2N2OS
Molecular Weight406.14 g/mol
Exact Mass403.92
IUPAC Name1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2(C(N)=S)CCC2)c(Br)c1
InChIInChI=1S/C13H14Br2N2OS/c1-7-5-8(14)10(9(15)6-7)17-12(18)13(11(16)19)3-2-4-13/h5-6H,2-4H2,1H3,(H2,16,19)(H,17,18)
InChIKeyGCILPEXRNDDJNZ-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dibromo-4-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590262
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
1-carbamothioyl-N-(3-fluoro-5-methylphenyl)cyclohexane-1-carboxamide
CID 79049329
1-carbamothioyl-N-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxamide
CID 115564577
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467
N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 80590582
N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
CID 79041182
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide
CID 83170534
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
CID 83166255
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 82801520

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide (CID 80592110) is 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide is Cc1cc(Br)c(NC(=O)C2(C(N)=S)CCC2)c(Br)c1.
What is the InChIKey of 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide?
The InChIKey is GCILPEXRNDDJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2OS/c1-7-5-8(14)10(9(15)6-7)17-12(18)13(11(16)19)3-2-4-13/h5-6H,2-4H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide has a molecular weight of 406.14 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).