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

C14H14ClN3S — CID 881855

IUPAC1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3S/c15-11-4-3-6-13(10-11)18-14(19)17-9-7-12-5-1-2-8-16-12/h1-6,8,10H,7,9H2,(H2,17,18,19)
InChIKeyINSLMOYTFKTJJK-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.26
Rot. Bonds4

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

1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 881855) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID881855
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESS=C(NCCc1ccccn1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3S/c15-11-4-3-6-13(10-11)18-14(19)17-9-7-12-5-1-2-8-16-12/h1-6,8,10H,7,9H2,(H2,17,18,19)
InChIKeyINSLMOYTFKTJJK-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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Related Compounds

Forchlorfenuron
CID 93379
1-(2-Chlorophenyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005038
1-(2-Chlorophenyl)-3-(pyridin-2-yl)thiourea
CID 972361
1-(4-Chlorophenyl)-3-(pyridin-4-yl)urea
CID 677052
1-Phenyl-3-(2-(2-pyridyl)ethyl)-2-thiourea
CID 737302
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(1-methyl-1H-pyrrol-2-yl)ethyl)-
CID 3001137
N-(4-Chlorophenyl)-N'-(2-pyridinylmethyl)urea
CID 853195
1-(2-Chlorophenyl)-3-(pyridin-2-ylmethyl)urea
CID 894930
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
N-(3,5-dichlorophenyl)-N'-[2-(2-pyridinyl)ethyl]thiourea
CID 2730107

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 881855) is 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is S=C(NCCc1ccccn1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is INSLMOYTFKTJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-11-4-3-6-13(10-11)18-14(19)17-9-7-12-5-1-2-8-16-12/h1-6,8,10H,7,9H2,(H2,17,18,19).
What are the key properties of 1-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(3-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-(3-chlorophenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 881855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).