3-[(N-methylanilino)methyl]benzenecarbothioamide

C15H16N2S — CID 24698703

IUPAC3-[(N-methylanilino)methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)c1ccccc1
InChIInChI=1S/C15H16N2S/c1-17(14-8-3-2-4-9-14)11-12-6-5-7-13(10-12)15(16)18/h2-10H,11H2,1H3,(H2,16,18)
InChIKeyBZWGQKDKSUKTTG-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.96
Rot. Bonds4

About 3-[(N-methylanilino)methyl]benzenecarbothioamide

3-[(N-methylanilino)methyl]benzenecarbothioamide (PubChem CID 24698703) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[(N-methylanilino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(N-methylanilino)methyl]benzenecarbothioamide
PubChem CID24698703
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-[(N-methylanilino)methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)c1ccccc1
InChIInChI=1S/C15H16N2S/c1-17(14-8-3-2-4-9-14)11-12-6-5-7-13(10-12)15(16)18/h2-10H,11H2,1H3,(H2,16,18)
InChIKeyBZWGQKDKSUKTTG-UHFFFAOYSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.96
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-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
4-[3-[(N-methylanilino)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613025
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
CID 59894348
3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 55140777
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420
3-[[methyl-(5-methylpyridazin-3-yl)amino]methyl]benzenecarbothioamide
CID 106549304
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189

Frequently Asked Questions

What is the IUPAC name of 3-[(N-methylanilino)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(N-methylanilino)methyl]benzenecarbothioamide (CID 24698703) is 3-[(N-methylanilino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(N-methylanilino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(N-methylanilino)methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)c1ccccc1.
What is the InChIKey of 3-[(N-methylanilino)methyl]benzenecarbothioamide?
The InChIKey is BZWGQKDKSUKTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-17(14-8-3-2-4-9-14)11-12-6-5-7-13(10-12)15(16)18/h2-10H,11H2,1H3,(H2,16,18).
What are the key properties of 3-[(N-methylanilino)methyl]benzenecarbothioamide?
3-[(N-methylanilino)methyl]benzenecarbothioamide has a molecular weight of 256.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-methylanilino)methyl]benzenecarbothioamide is sourced from PubChem (CID 24698703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).