1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea

C16H18N2S2 — CID 2172121

IUPAC1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea
SMILESCc1ccc(SCCNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N2S2/c1-13-7-9-15(10-8-13)20-12-11-17-16(19)18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)
InChIKeyLAHSABGTQPEPKL-UHFFFAOYSA-N
MW302.47 g/mol
LogP4.07
Rot. Bonds5

About 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea

1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea (PubChem CID 2172121) has the molecular formula C16H18N2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea
PubChem CID2172121
Molecular FormulaC16H18N2S2
Molecular Weight302.47 g/mol
Exact Mass302.09
IUPAC Name1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea
SMILESCc1ccc(SCCNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N2S2/c1-13-7-9-15(10-8-13)20-12-11-17-16(19)18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)
InChIKeyLAHSABGTQPEPKL-UHFFFAOYSA-N
XLogP4.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1-Benzyl-3-phenyl-2-thiourea
CID 668300
N-benzyl-N'-[4-(methylthio)phenyl]urea
CID 2822858
N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
N-{3-[(4-chlorophenyl)thio]-2-methylpropyl}-N'-(3-methylphenyl)thiourea
CID 3271333
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2-ethylphenyl)thiourea
CID 3577877
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea
CID 3577878
N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[3-(cyclohexylthio)propyl]-N'-mesitylthiourea
CID 4522346
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea (CID 2172121) is 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea is Cc1ccc(SCCNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea?
The InChIKey is LAHSABGTQPEPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S2/c1-13-7-9-15(10-8-13)20-12-11-17-16(19)18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea?
1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea has a molecular weight of 302.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfanylethyl]-3-phenylthiourea is sourced from PubChem (CID 2172121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).