1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea

C15H16ClN3OS2 — CID 100562947

IUPAC1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3OS2/c16-11-4-6-12(7-5-11)22-14-13(3-1-8-17-14)19-15(21)18-9-2-10-20/h1,3-8,20H,2,9-10H2,(H2,18,19,21)
InChIKeyQXXHJIAHYHKAPE-UHFFFAOYSA-N
MW353.90 g/mol
LogP3.56
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea (PubChem CID 100562947) has the molecular formula C15H16ClN3OS2 and a molecular weight of 353.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea
PubChem CID100562947
Molecular FormulaC15H16ClN3OS2
Molecular Weight353.90 g/mol
Exact Mass353.04
IUPAC Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3OS2/c16-11-4-6-12(7-5-11)22-14-13(3-1-8-17-14)19-15(21)18-9-2-10-20/h1,3-8,20H,2,9-10H2,(H2,18,19,21)
InChIKeyQXXHJIAHYHKAPE-UHFFFAOYSA-N
XLogP3.56
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 53.56
H-Bond Donors ≤ 53
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-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea
CID 100562867
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
CID 100570329
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100563212
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
CID 100570355
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(1-phenylethyl)thiourea
CID 133203149
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419
N'-(2-chloro-3-pyridinyl)-N-(3-hydroxypropyl)oxamide
CID 44999728
2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 78854403
2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 725071
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8616002
[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]methyl N-(2-methylphenyl)carbamate
CID 3834805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea (CID 100562947) is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea is OCCCNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea?
The InChIKey is QXXHJIAHYHKAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS2/c16-11-4-6-12(7-5-11)22-14-13(3-1-8-17-14)19-15(21)18-9-2-10-20/h1,3-8,20H,2,9-10H2,(H2,18,19,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea?
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea has a molecular weight of 353.90 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 100562947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).