1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

C14H13Cl2N3S — CID 2730107

IUPAC1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2N3S/c15-10-7-11(16)9-13(8-10)19-14(20)18-6-4-12-3-1-2-5-17-12/h1-3,5,7-9H,4,6H2,(H2,18,19,20)
InChIKeySNTBZWHAVYFUDL-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.92
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 2730107) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID2730107
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2N3S/c15-10-7-11(16)9-13(8-10)19-14(20)18-6-4-12-3-1-2-5-17-12/h1-3,5,7-9H,4,6H2,(H2,18,19,20)
InChIKeySNTBZWHAVYFUDL-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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Related Compounds

1-(2-Chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005038
1-(2-Chlorophenyl)-3-(pyridin-2-yl)thiourea
CID 972361
1-Phenyl-3-(2-(2-pyridyl)ethyl)-2-thiourea
CID 737302
N-(4-Chlorophenyl)-N'-(2-pyridinylmethyl)urea
CID 853195
1-[(4-Chlorophenyl)methyl]-3-pyridin-4-ylthiourea
CID 969886
N-(3-chloro-4-fluorophenyl)-N'-3-pyridinylthiourea
CID 972091
N-(3,5-dichlorophenyl)-N'-(3-pyridinylmethyl)thiourea
CID 2730003
1-(3-Fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 738692
N-(3-chlorophenyl)-N'-[2-(2-pyridinyl)ethyl]thiourea
CID 881855
CID 3005734
CID 3005734
1-(2-chlorophenyl)-3-[(E)-1-(2-pyridyl)ethylideneamino]isothiourea
CID 5465923
1-(3-chlorophenyl)-3-[(Z)-1-(2-pyridyl)ethylideneamino]thiourea
CID 5494177

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 2730107) is 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is S=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is SNTBZWHAVYFUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c15-10-7-11(16)9-13(8-10)19-14(20)18-6-4-12-3-1-2-5-17-12/h1-3,5,7-9H,4,6H2,(H2,18,19,20).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(3,5-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-(3,5-dichlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 2730107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).