1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea

C13H12ClN3S — CID 881737

IUPAC1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3S/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyCHVHGDZRWAXGSS-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.22
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea

1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 881737) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID881737
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESS=C(NCc1ccncc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3S/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)
InChIKeyCHVHGDZRWAXGSS-UHFFFAOYSA-N
XLogP3.22
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 881737) is 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea is S=C(NCc1ccncc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is CHVHGDZRWAXGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18).
What are the key properties of 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 277.78 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 881737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).