1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea

C15H14ClN3S2 — CID 100562867

IUPAC1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3S2/c1-2-9-18-15(20)19-13-4-3-10-17-14(13)21-12-7-5-11(16)6-8-12/h2-8,10H,1,9H2,(H2,18,19,20)
InChIKeyBFXUEHIMCQHABQ-UHFFFAOYSA-N
MW335.89 g/mol
LogP4.36
Rot. Bonds5

About 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea (PubChem CID 100562867) has the molecular formula C15H14ClN3S2 and a molecular weight of 335.89 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea
PubChem CID100562867
Molecular FormulaC15H14ClN3S2
Molecular Weight335.89 g/mol
Exact Mass335.03
IUPAC Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3S2/c1-2-9-18-15(20)19-13-4-3-10-17-14(13)21-12-7-5-11(16)6-8-12/h2-8,10H,1,9H2,(H2,18,19,20)
InChIKeyBFXUEHIMCQHABQ-UHFFFAOYSA-N
XLogP4.36
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-(3-hydroxypropyl)thiourea
CID 100562947
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100563212
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-(1-phenylethyl)thiourea
CID 133203149
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
CID 100570355
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
CID 100570419
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
CID 3883419
2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 725071
1-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-prop-2-enylthiourea
CID 108784177
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 8627871
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea (CID 100562867) is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea?
The InChIKey is BFXUEHIMCQHABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S2/c1-2-9-18-15(20)19-13-4-3-10-17-14(13)21-12-7-5-11(16)6-8-12/h2-8,10H,1,9H2,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea?
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea has a molecular weight of 335.89 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 100562867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).