1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea

C14H14ClN3S2 — CID 24741035

IUPAC1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CNC(=S)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C14H14ClN3S2/c1-20-12-5-2-10(3-6-12)8-17-14(19)18-13-7-4-11(15)9-16-13/h2-7,9H,8H2,1H3,(H2,16,17,18,19)
InChIKeyPVAJLUJVLILNFP-UHFFFAOYSA-N
MW323.87 g/mol
LogP3.94
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 24741035) has the molecular formula C14H14ClN3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID24741035
Molecular FormulaC14H14ClN3S2
Molecular Weight323.87 g/mol
Exact Mass323.03
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CNC(=S)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C14H14ClN3S2/c1-20-12-5-2-10(3-6-12)8-17-14(19)18-13-7-4-11(15)9-16-13/h2-7,9H,8H2,1H3,(H2,16,17,18,19)
InChIKeyPVAJLUJVLILNFP-UHFFFAOYSA-N
XLogP3.94
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.94
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-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea
CID 45489553
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
CID 19686299
(2R)-N-(5-chloro-2-pyridinyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 51924065
N-[(5-chloro-2-pyridinyl)carbamothioyl]acetamide
CID 6457327
O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
CID 110182254
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 19686288
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
1-(5-chloro-2-methylphenyl)-3-(5-chloro-2-pyridinyl)thiourea
CID 19686283
O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate
CID 88772913

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea (CID 24741035) is 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea is CSc1ccc(CNC(=S)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is PVAJLUJVLILNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S2/c1-20-12-5-2-10(3-6-12)8-17-14(19)18-13-7-4-11(15)9-16-13/h2-7,9H,8H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 323.87 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 24741035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).