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

C16H17ClN2S2 — CID 2260787

IUPAC1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea
SMILESS=C(NCCSCc1ccccc1Cl)Nc1ccccc1
InChIInChI=1S/C16H17ClN2S2/c17-15-9-5-4-6-13(15)12-21-11-10-18-16(20)19-14-7-2-1-3-8-14/h1-9H,10-12H2,(H2,18,19,20)
InChIKeyZYVNVSXHLQNSKF-UHFFFAOYSA-N
MW336.91 g/mol
LogP4.56
Rot. Bonds6

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

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea (PubChem CID 2260787) has the molecular formula C16H17ClN2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea
PubChem CID2260787
Molecular FormulaC16H17ClN2S2
Molecular Weight336.91 g/mol
Exact Mass336.05
IUPAC Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea
SMILESS=C(NCCSCc1ccccc1Cl)Nc1ccccc1
InChIInChI=1S/C16H17ClN2S2/c17-15-9-5-4-6-13(15)12-21-11-10-18-16(20)19-14-7-2-1-3-8-14/h1-9H,10-12H2,(H2,18,19,20)
InChIKeyZYVNVSXHLQNSKF-UHFFFAOYSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 54.56
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'}

Analyze 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(3-Chloro-2-methylphenyl)-3-propylthiourea
CID 2171168
1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
1-(4-Chlorobenzyl)-3-[2-(methylsulfanyl)phenyl]thiourea
CID 971126
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
1-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-phenylurea
CID 2177821
N-(2-chlorobenzyl)-N'-(3-fluorophenyl)thiourea
CID 2731424
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea (CID 2260787) is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea is S=C(NCCSCc1ccccc1Cl)Nc1ccccc1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The InChIKey is ZYVNVSXHLQNSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S2/c17-15-9-5-4-6-13(15)12-21-11-10-18-16(20)19-14-7-2-1-3-8-14/h1-9H,10-12H2,(H2,18,19,20).
What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea has a molecular weight of 336.91 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 2260787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).