3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide

C15H15BrN2S — CID 62971074

IUPAC3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cccc(Br)c1)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H15BrN2S/c1-18(10-11-4-2-6-13(16)8-11)14-7-3-5-12(9-14)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyWLNGCLDANHSNGQ-UHFFFAOYSA-N
MW335.27 g/mol
LogP3.72
Rot. Bonds4

About 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide

3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 62971074) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID62971074
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cccc(Br)c1)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H15BrN2S/c1-18(10-11-4-2-6-13(16)8-11)14-7-3-5-12(9-14)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyWLNGCLDANHSNGQ-UHFFFAOYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 115488314
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-N-methylaniline
CID 115213189
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 63786530
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide (CID 62971074) is 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1cccc(Br)c1)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is WLNGCLDANHSNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-18(10-11-4-2-6-13(16)8-11)14-7-3-5-12(9-14)15(17)19/h2-9H,10H2,1H3,(H2,17,19).
What are the key properties of 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide?
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 335.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).