N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C18H10Br2Cl2F3N5S — CID 86625570

IUPACN-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2c(Cl)c(Br)c(Cl)c(Br)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H10Br2Cl2F3N5S/c1-17(6-26,27-16(31)8-2-4-9(5-3-8)18(23,24)25)7-30-28-14-11(20)12(21)10(19)13(22)15(14)29-30/h2-5H,7H2,1H3,(H,27,31)
InChIKeyYLLSUSRFXFENMR-UHFFFAOYSA-N
MW616.09 g/mol
LogP6.53
Rot. Bonds4

About N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625570) has the molecular formula C18H10Br2Cl2F3N5S and a molecular weight of 616.09 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625570
Molecular FormulaC18H10Br2Cl2F3N5S
Molecular Weight616.09 g/mol
Exact Mass612.84
IUPAC NameN-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2c(Cl)c(Br)c(Cl)c(Br)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H10Br2Cl2F3N5S/c1-17(6-26,27-16(31)8-2-4-9(5-3-8)18(23,24)25)7-30-28-14-11(20)12(21)10(19)13(22)15(14)29-30/h2-5H,7H2,1H3,(H,27,31)
InChIKeyYLLSUSRFXFENMR-UHFFFAOYSA-N
XLogP6.53
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.09
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625570) is N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1nc2c(Cl)c(Br)c(Cl)c(Br)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is YLLSUSRFXFENMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2Cl2F3N5S/c1-17(6-26,27-16(31)8-2-4-9(5-3-8)18(23,24)25)7-30-28-14-11(20)12(21)10(19)13(22)15(14)29-30/h2-5H,7H2,1H3,(H,27,31).
What are the key properties of N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 616.09 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).