1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

C14H14ClN3S — CID 694617

IUPAC1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3S/c15-11-4-6-13(7-5-11)18-14(19)17-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H2,17,18,19)
InChIKeyXDDXKUIHJPANCH-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.26
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 694617) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID694617
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3S/c15-11-4-6-13(7-5-11)18-14(19)17-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H2,17,18,19)
InChIKeyXDDXKUIHJPANCH-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
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-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 694617) is 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is XDDXKUIHJPANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-11-4-6-13(7-5-11)18-14(19)17-10-8-12-3-1-2-9-16-12/h1-7,9H,8,10H2,(H2,17,18,19).
What are the key properties of 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 291.81 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 694617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).