3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide

C15H15ClN2S — CID 55139827

IUPAC3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Cl)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H15ClN2S/c1-18(10-12-5-2-3-8-14(12)16)13-7-4-6-11(9-13)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyARVVNMYNIZENRD-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.61
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide

3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 55139827) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID55139827
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Cl)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H15ClN2S/c1-18(10-12-5-2-3-8-14(12)16)13-7-4-6-11(9-13)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyARVVNMYNIZENRD-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.61
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-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62970876
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
3-[imidazo[1,2-a]pyridin-2-ylmethyl(methyl)amino]benzenecarbothioamide
CID 62970898
N-(3-carbamothioylphenyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80722470
3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141186

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide (CID 55139827) is 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccccc1Cl)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is ARVVNMYNIZENRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-18(10-12-5-2-3-8-14(12)16)13-7-4-6-11(9-13)15(17)19/h2-9H,10H2,1H3,(H2,17,19).
What are the key properties of 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 290.82 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 55139827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).