1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea

C17H20N2S2 — CID 3783893

IUPAC1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCSc1ccc(CNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C17H20N2S2/c1-21-16-9-7-15(8-10-16)13-19-17(20)18-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,18,19,20)
InChIKeyMSAZUJZDDVEVCB-UHFFFAOYSA-N
MW316.50 g/mol
LogP3.62
Rot. Bonds6

About 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea

1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 3783893) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID3783893
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCSc1ccc(CNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C17H20N2S2/c1-21-16-9-7-15(8-10-16)13-19-17(20)18-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,18,19,20)
InChIKeyMSAZUJZDDVEVCB-UHFFFAOYSA-N
XLogP3.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-benzyl-3-propylthiourea
CID 12725927
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 10156688
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 55639634
1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3748869
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea (CID 3783893) is 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea is CSc1ccc(CNC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is MSAZUJZDDVEVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-21-16-9-7-15(8-10-16)13-19-17(20)18-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea?
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 316.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3783893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).