1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea

C17H20ClN3OS2 — CID 100697250

IUPAC1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H20ClN3OS2/c1-22-16-8-7-15(11-20-16)21-17(23)19-9-2-10-24-12-13-3-5-14(18)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H2,19,21,23)
InChIKeyPVLMNVPLBQJYOR-UHFFFAOYSA-N
MW381.95 g/mol
LogP4.35
Rot. Bonds8

About 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea

1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea (PubChem CID 100697250) has the molecular formula C17H20ClN3OS2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
PubChem CID100697250
Molecular FormulaC17H20ClN3OS2
Molecular Weight381.95 g/mol
Exact Mass381.07
IUPAC Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C17H20ClN3OS2/c1-22-16-8-7-15(11-20-16)21-17(23)19-9-2-10-24-12-13-3-5-14(18)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H2,19,21,23)
InChIKeyPVLMNVPLBQJYOR-UHFFFAOYSA-N
XLogP4.35
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
CID 100696465
1-(6-methoxy-3-pyridinyl)-3-propylthiourea
CID 42992989
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(3-cyclopentyloxypropyl)-3-(6-methoxy-3-pyridinyl)thiourea
CID 100701010
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
1-[(2R)-butan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 94841351

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea?
The IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea (CID 100697250) is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea is COc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea?
The InChIKey is PVLMNVPLBQJYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS2/c1-22-16-8-7-15(11-20-16)21-17(23)19-9-2-10-24-12-13-3-5-14(18)6-4-13/h3-8,11H,2,9-10,12H2,1H3,(H2,19,21,23).
What are the key properties of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea?
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea has a molecular weight of 381.95 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 100697250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).