2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide

C15H14BrClN2S — CID 63518893

IUPAC2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
SMILESCN(Cc1ccc(Br)cc1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H14BrClN2S/c1-19(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyRTUZKDSCBXWNOS-UHFFFAOYSA-N
MW369.72 g/mol
LogP4.37
Rot. Bonds4

About 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide

2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide (PubChem CID 63518893) has the molecular formula C15H14BrClN2S and a molecular weight of 369.72 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
PubChem CID63518893
Molecular FormulaC15H14BrClN2S
Molecular Weight369.72 g/mol
Exact Mass367.97
IUPAC Name2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
SMILESCN(Cc1ccc(Br)cc1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H14BrClN2S/c1-19(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyRTUZKDSCBXWNOS-UHFFFAOYSA-N
XLogP4.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.72
LogP ≤ 54.37
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

2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944640
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
2-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-5-chloro-N-methylaniline
CID 114861618
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 62492674
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide (CID 63518893) is 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide is CN(Cc1ccc(Br)cc1)c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide?
The InChIKey is RTUZKDSCBXWNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2S/c1-19(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(18)20/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide?
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide has a molecular weight of 369.72 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide is sourced from PubChem (CID 63518893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).