1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

C14H13Cl2N3S — CID 881411

IUPAC1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3S/c15-10-4-5-13(12(16)9-10)19-14(20)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,18,19,20)
InChIKeyHZUZVYFQUUBGTI-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.92
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 881411) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID881411
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3S/c15-10-4-5-13(12(16)9-10)19-14(20)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,18,19,20)
InChIKeyHZUZVYFQUUBGTI-UHFFFAOYSA-N
XLogP3.92
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.92
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-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 881411) is 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is S=C(NCCc1ccccn1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is HZUZVYFQUUBGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c15-10-4-5-13(12(16)9-10)19-14(20)18-8-6-11-3-1-2-7-17-11/h1-5,7,9H,6,8H2,(H2,18,19,20).
What are the key properties of 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 326.25 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 881411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).