1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea

C19H16ClN3OS — CID 2731698

IUPAC1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3OS/c20-15-3-7-17(8-4-15)24-18-9-5-16(6-10-18)23-19(25)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,25)
InChIKeyMGILJUQENVVCSR-UHFFFAOYSA-N
MW369.88 g/mol
LogP5.01
Rot. Bonds5

About 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea

1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 2731698) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID2731698
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClN3OS/c20-15-3-7-17(8-4-15)24-18-9-5-16(6-10-18)23-19(25)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,25)
InChIKeyMGILJUQENVVCSR-UHFFFAOYSA-N
XLogP5.01
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.88
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea (CID 2731698) is 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is MGILJUQENVVCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c20-15-3-7-17(8-4-15)24-18-9-5-16(6-10-18)23-19(25)22-13-14-2-1-11-21-12-14/h1-12H,13H2,(H2,22,23,25).
What are the key properties of 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea?
1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 369.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)phenyl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2731698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).