3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide

C18H22N2S — CID 62967219

IUPAC3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCCc1ccccc1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C18H22N2S/c1-20(12-6-10-15-7-3-2-4-8-15)14-16-9-5-11-17(13-16)18(19)21/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,19,21)
InChIKeyBREWNVOVSHKUKY-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.39
Rot. Bonds7

About 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide

3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide (PubChem CID 62967219) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
PubChem CID62967219
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCCc1ccccc1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C18H22N2S/c1-20(12-6-10-15-7-3-2-4-8-15)14-16-9-5-11-17(13-16)18(19)21/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,19,21)
InChIKeyBREWNVOVSHKUKY-UHFFFAOYSA-N
XLogP3.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.39
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-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
CID 62967905
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
CID 62966538
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide (CID 62967219) is 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide is CN(CCCc1ccccc1)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide?
The InChIKey is BREWNVOVSHKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-20(12-6-10-15-7-3-2-4-8-15)14-16-9-5-11-17(13-16)18(19)21/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,19,21).
What are the key properties of 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide?
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide has a molecular weight of 298.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62967219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).