3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide

C17H20N2S2 — CID 79227420

IUPAC3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCSc1ccccc1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C17H20N2S2/c1-19(10-11-21-16-8-3-2-4-9-16)13-14-6-5-7-15(12-14)17(18)20/h2-9,12H,10-11,13H2,1H3,(H2,18,20)
InChIKeyDHHUQUSCHIQZMQ-UHFFFAOYSA-N
MW316.50 g/mol
LogP3.54
Rot. Bonds7

About 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide

3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide (PubChem CID 79227420) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
PubChem CID79227420
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCSc1ccccc1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C17H20N2S2/c1-19(10-11-21-16-8-3-2-4-9-16)13-14-6-5-7-15(12-14)17(18)20/h2-9,12H,10-11,13H2,1H3,(H2,18,20)
InChIKeyDHHUQUSCHIQZMQ-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
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
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide (CID 79227420) is 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide is CN(CCSc1ccccc1)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is DHHUQUSCHIQZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-19(10-11-21-16-8-3-2-4-9-16)13-14-6-5-7-15(12-14)17(18)20/h2-9,12H,10-11,13H2,1H3,(H2,18,20).
What are the key properties of 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide?
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 316.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 79227420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).