1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea

C17H18Cl2N2S2 — CID 100696342

IUPAC1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
SMILESS=C(NCCCSCc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIInChI=1S/C17H18Cl2N2S2/c18-14-8-6-13(7-9-14)12-23-11-3-10-20-17(22)21-16-5-2-1-4-15(16)19/h1-2,4-9H,3,10-12H2,(H2,20,21,22)
InChIKeyXVURTJMGGOINPU-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.60
Rot. Bonds7

About 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea

1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100696342) has the molecular formula C17H18Cl2N2S2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
PubChem CID100696342
Molecular FormulaC17H18Cl2N2S2
Molecular Weight385.39 g/mol
Exact Mass384.03
IUPAC Name1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
SMILESS=C(NCCCSCc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIInChI=1S/C17H18Cl2N2S2/c18-14-8-6-13(7-9-14)12-23-11-3-10-20-17(22)21-16-5-2-1-4-15(16)19/h1-2,4-9H,3,10-12H2,(H2,20,21,22)
InChIKeyXVURTJMGGOINPU-UHFFFAOYSA-N
XLogP5.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.60
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

1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
CID 100696465
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100697250
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea (CID 100696342) is 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea is S=C(NCCCSCc1ccc(Cl)cc1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is XVURTJMGGOINPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2S2/c18-14-8-6-13(7-9-14)12-23-11-3-10-20-17(22)21-16-5-2-1-4-15(16)19/h1-2,4-9H,3,10-12H2,(H2,20,21,22).
What are the key properties of 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea?
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 385.39 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100696342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).