1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea

C15H16ClN3OS — CID 3421274

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCc1ccccn1
InChIInChI=1S/C15H16ClN3OS/c1-20-14-6-5-11(16)10-13(14)19-15(21)18-9-7-12-4-2-3-8-17-12/h2-6,8,10H,7,9H2,1H3,(H2,18,19,21)
InChIKeyHFRZWTQHBGWEJD-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.27
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea (PubChem CID 3421274) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
PubChem CID3421274
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCc1ccccn1
InChIInChI=1S/C15H16ClN3OS/c1-20-14-6-5-11(16)10-13(14)19-15(21)18-9-7-12-4-2-3-8-17-12/h2-6,8,10H,7,9H2,1H3,(H2,18,19,21)
InChIKeyHFRZWTQHBGWEJD-UHFFFAOYSA-N
XLogP3.27
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-(2,4-difluorophenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2730114
1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970439
1-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 47032165
3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea
CID 166228293
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
1-(2-chloro-6-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2747452
N-(5-chloro-2-methoxyphenyl)-6-(pyridin-2-ylmethylamino)pyridazine-3-carboxamide
CID 109120732
1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 8627793
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea (CID 3421274) is 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea is COc1ccc(Cl)cc1NC(=S)NCCc1ccccn1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
The InChIKey is HFRZWTQHBGWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-20-14-6-5-11(16)10-13(14)19-15(21)18-9-7-12-4-2-3-8-17-12/h2-6,8,10H,7,9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea has a molecular weight of 321.83 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 3421274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).