3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide

C14H13BrN2O2S2 — CID 62312234

IUPAC3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CNS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C14H13BrN2O2S2/c15-12-6-1-2-7-13(12)21(18,19)17-9-10-4-3-5-11(8-10)14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyMLZCRXWJWQKKFE-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.56
Rot. Bonds5

About 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide

3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide (PubChem CID 62312234) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide
PubChem CID62312234
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(CNS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C14H13BrN2O2S2/c15-12-6-1-2-7-13(12)21(18,19)17-9-10-4-3-5-11(8-10)14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyMLZCRXWJWQKKFE-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide
CID 107233934
3-[(pyrrolidin-1-ylsulfonylamino)methyl]benzenecarbothioamide
CID 55062659
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
methyl 4-[[(2-bromophenyl)sulfonylamino]methyl]benzoate
CID 55353323
4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
2-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 25146907
2-bromo-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 114182139
2-bromo-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 61384326
2-bromo-N-[[2-(dimethylamino)-4-pyridinyl]methyl]benzenesulfonamide
CID 55642050
2-bromo-N-[[4-(3-oxo-5-pyridin-3-ylpentyl)phenyl]methyl]benzenesulfonamide
CID 157053334
3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
CID 82826436

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide (CID 62312234) is 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide is NC(=S)c1cccc(CNS(=O)(=O)c2ccccc2Br)c1.
What is the InChIKey of 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide?
The InChIKey is MLZCRXWJWQKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c15-12-6-1-2-7-13(12)21(18,19)17-9-10-4-3-5-11(8-10)14(16)20/h1-8,17H,9H2,(H2,16,20).
What are the key properties of 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide?
3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide has a molecular weight of 385.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromophenyl)sulfonylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62312234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).