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

C18H21ClN2S2 — CID 100696249

IUPAC1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2S2/c1-14-3-9-17(10-4-14)21-18(22)20-11-2-12-23-13-15-5-7-16(19)8-6-15/h3-10H,2,11-13H2,1H3,(H2,20,21,22)
InChIKeyPVARNJVFQMKIPF-UHFFFAOYSA-N
MW364.97 g/mol
LogP5.26
Rot. Bonds7

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

1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea (PubChem CID 100696249) has the molecular formula C18H21ClN2S2 and a molecular weight of 364.97 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
PubChem CID100696249
Molecular FormulaC18H21ClN2S2
Molecular Weight364.97 g/mol
Exact Mass364.08
IUPAC Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2S2/c1-14-3-9-17(10-4-14)21-18(22)20-11-2-12-23-13-15-5-7-16(19)8-6-15/h3-10H,2,11-13H2,1H3,(H2,20,21,22)
InChIKeyPVARNJVFQMKIPF-UHFFFAOYSA-N
XLogP5.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.97
LogP ≤ 55.26
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-ethoxyphenyl)thiourea
CID 100696465
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-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100694071
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea (CID 100696249) is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea?
The InChIKey is PVARNJVFQMKIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S2/c1-14-3-9-17(10-4-14)21-18(22)20-11-2-12-23-13-15-5-7-16(19)8-6-15/h3-10H,2,11-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea?
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea has a molecular weight of 364.97 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 100696249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).