2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide

C15H15BrN2S — CID 61420434

IUPAC2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Br)c1ccccc1C(N)=S
InChIInChI=1S/C15H15BrN2S/c1-18(10-11-6-2-4-8-13(11)16)14-9-5-3-7-12(14)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyUOZRVAJYWCCPSP-UHFFFAOYSA-N
MW335.27 g/mol
LogP3.72
Rot. Bonds4

About 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide

2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 61420434) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID61420434
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Br)c1ccccc1C(N)=S
InChIInChI=1S/C15H15BrN2S/c1-18(10-11-6-2-4-8-13(11)16)14-9-5-3-7-12(14)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyUOZRVAJYWCCPSP-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

5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 106264042
2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
CID 106863542
4-[(2-bromophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060570
1-[5-bromo-2-[(2-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 82967281
2-[(1S)-1-aminoethyl]-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63369359
1-N-[(2-bromophenyl)methyl]-1-N,3-dimethylbenzene-1,2-diamine
CID 114041193
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
4-[(2-bromophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81232826

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide (CID 61420434) is 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccccc1Br)c1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is UOZRVAJYWCCPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-18(10-11-6-2-4-8-13(11)16)14-9-5-3-7-12(14)15(17)19/h2-9H,10H2,1H3,(H2,17,19).
What are the key properties of 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide?
2-[(2-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 2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 61420434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).