2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide

C15H15BrN2S — CID 107107784

IUPAC2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-10-3-2-4-13(15(17)19)14(10)18-9-11-5-7-12(16)8-6-11/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyYOCLCWLEXLEZLM-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.00
Rot. Bonds4

About 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide

2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide (PubChem CID 107107784) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
PubChem CID107107784
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-10-3-2-4-13(15(17)19)14(10)18-9-11-5-7-12(16)8-6-11/h2-8,18H,9H2,1H3,(H2,17,19)
InChIKeyYOCLCWLEXLEZLM-UHFFFAOYSA-N
XLogP4.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.00
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

3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
CID 107108148
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
CID 107108165
N-[(4-bromophenyl)methyl]-2-fluoro-3-methylaniline
CID 114254482
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide (CID 107107784) is 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1NCc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide?
The InChIKey is YOCLCWLEXLEZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-10-3-2-4-13(15(17)19)14(10)18-9-11-5-7-12(16)8-6-11/h2-8,18H,9H2,1H3,(H2,17,19).
What are the key properties of 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide?
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide has a molecular weight of 335.27 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107107784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).