1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea

C14H14ClN3S — CID 970142

IUPAC1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NCc1ccccn1
InChIInChI=1S/C14H14ClN3S/c15-12-6-4-11(5-7-12)9-17-14(19)18-10-13-3-1-2-8-16-13/h1-8H,9-10H2,(H2,17,18,19)
InChIKeyHDBAJGMVXKCIHH-UHFFFAOYSA-N
MW291.81 g/mol
LogP2.90
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea

1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 970142) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea
PubChem CID970142
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NCc1ccccn1
InChIInChI=1S/C14H14ClN3S/c15-12-6-4-11(5-7-12)9-17-14(19)18-10-13-3-1-2-8-16-13/h1-8H,9-10H2,(H2,17,18,19)
InChIKeyHDBAJGMVXKCIHH-UHFFFAOYSA-N
XLogP2.90
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 52.90
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)methyl]-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea (CID 970142) is 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea is S=C(NCc1ccc(Cl)cc1)NCc1ccccn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is HDBAJGMVXKCIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-12-6-4-11(5-7-12)9-17-14(19)18-10-13-3-1-2-8-16-13/h1-8H,9-10H2,(H2,17,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea has a molecular weight of 291.81 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 970142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).