1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea

C17H20N2S2 — CID 2289387

IUPAC1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea
SMILESCc1cccc(CSCCNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C17H20N2S2/c1-14-6-5-7-15(12-14)13-21-11-10-18-17(20)19-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)
InChIKeyWMWUKVGFJMEURD-UHFFFAOYSA-N
MW316.50 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea

1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea (PubChem CID 2289387) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea
PubChem CID2289387
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea
SMILESCc1cccc(CSCCNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C17H20N2S2/c1-14-6-5-7-15(12-14)13-21-11-10-18-17(20)19-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)
InChIKeyWMWUKVGFJMEURD-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
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
1-Benzyl-3-(2,5-dimethylphenyl)thiourea
CID 820144
1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
1-Benzyl-3-(2,4-dimethyl-phenyl)-thiourea
CID 765098
1-(2-Tert-butylphenyl)-3-cyclohexylthiourea
CID 2349790
1-[3-(Dimethylamino)propyl]-3-(4-phenylphenyl)thiourea
CID 2486346
N-benzyl-N-isopropyl-N'-(4-methylphenyl)thiourea
CID 2731779
1-(3,5-Dimethylphenyl)-3-pentan-2-ylthiourea
CID 3571853
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2,6-dimethylphenyl)thiourea
CID 3577882
1-Cyclohexyl-3-(2-propan-2-ylphenyl)thiourea
CID 4076591

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea (CID 2289387) is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea is Cc1cccc(CSCCNC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The InChIKey is WMWUKVGFJMEURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-14-6-5-7-15(12-14)13-21-11-10-18-17(20)19-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea has a molecular weight of 316.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 2289387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).