1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea

C13H11Cl2N3S — CID 2730003

IUPAC1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2N3S/c14-10-4-11(15)6-12(5-10)18-13(19)17-8-9-2-1-3-16-7-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyFZBKSJQBJFBQNQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.88
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea

1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 2730003) has the molecular formula C13H11Cl2N3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID2730003
Molecular FormulaC13H11Cl2N3S
Molecular Weight312.23 g/mol
Exact Mass311.01
IUPAC Name1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11Cl2N3S/c14-10-4-11(15)6-12(5-10)18-13(19)17-8-9-2-1-3-16-7-9/h1-7H,8H2,(H2,17,18,19)
InChIKeyFZBKSJQBJFBQNQ-UHFFFAOYSA-N
XLogP3.88
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.88
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-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 2730003) is 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is FZBKSJQBJFBQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S/c14-10-4-11(15)6-12(5-10)18-13(19)17-8-9-2-1-3-16-7-9/h1-7H,8H2,(H2,17,18,19).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 312.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).