1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea

C18H14ClN3S2 — CID 23850478

IUPAC1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3S2/c19-13-7-9-15(10-8-13)24-17-6-2-1-5-16(17)22-18(23)21-14-4-3-11-20-12-14/h1-12H,(H2,21,22,23)
InChIKeyQNWNHLXQDROCTN-UHFFFAOYSA-N
MW371.92 g/mol
LogP5.70
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea (PubChem CID 23850478) has the molecular formula C18H14ClN3S2 and a molecular weight of 371.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
PubChem CID23850478
Molecular FormulaC18H14ClN3S2
Molecular Weight371.92 g/mol
Exact Mass371.03
IUPAC Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3S2/c19-13-7-9-15(10-8-13)24-17-6-2-1-5-16(17)22-18(23)21-14-4-3-11-20-12-14/h1-12H,(H2,21,22,23)
InChIKeyQNWNHLXQDROCTN-UHFFFAOYSA-N
XLogP5.70
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.92
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 19677462
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(3,5-dimethylphenyl)thiourea
CID 19677466
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)sulfanylphenyl]thiourea
CID 19677469
1-(4-chloro-2-fluorophenyl)-3-pyridin-3-ylthiourea
CID 23882817
1-[2-(hydroxymethyl)phenyl]-3-pyridin-3-ylthiourea
CID 718371
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
CID 4224066
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25041089
(2R)-2-(4-chlorophenyl)sulfanyl-N-pyridin-3-ylpropanamide
CID 1208584
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 19677668
methyl 3-chloro-6-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677497
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8616002

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea (CID 23850478) is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea is S=C(Nc1cccnc1)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea?
The InChIKey is QNWNHLXQDROCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3S2/c19-13-7-9-15(10-8-13)24-17-6-2-1-5-16(17)22-18(23)21-14-4-3-11-20-12-14/h1-12H,(H2,21,22,23).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea?
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea has a molecular weight of 371.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 23850478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).