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

C14H14ClN3OS — CID 971862

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1cccnc1
InChIInChI=1S/C14H14ClN3OS/c1-19-13-5-4-11(15)7-12(13)18-14(20)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeySTAHHLIMZZWZAS-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.23
Rot. Bonds4

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

1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 971862) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID971862
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1cccnc1
InChIInChI=1S/C14H14ClN3OS/c1-19-13-5-4-11(15)7-12(13)18-14(20)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeySTAHHLIMZZWZAS-UHFFFAOYSA-N
XLogP3.23
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.23
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

(5-Chloro-2-methoxy-phenyl)-(4-pyridin-3-yl-thiazol-2-yl)-amine
CID 800782
N-(5-chloro-2-methoxyphenyl)-2-(pyridin-3-ylcarbonyl)hydrazinecarbothioamide
CID 972336
1-(2,4-Dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
1-(5-Chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 970515
1-(5-Chloro-2-methoxyphenyl)-3-(5-chloropyridin-2-yl)thiourea
CID 970958
1-[(5-Chloro-2-methoxy-phenylcarbamoyl)-methyl]-3-methyl-pyridinium
CID 24761067
1-(2-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699991
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699995
N-[4-(4-chlorophenoxy)phenyl]-N'-(3-pyridylmethyl)thiourea
CID 2731698
N-(5-chloro-2-methoxyphenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 2954681
N-(4-ethoxyphenyl)-N'-(3-pyridylmethyl)thiourea
CID 2731369
1-(4-Chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 892537

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 971862) is 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea is COc1ccc(Cl)cc1NC(=S)NCc1cccnc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is STAHHLIMZZWZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-19-13-5-4-11(15)7-12(13)18-14(20)17-9-10-3-2-6-16-8-10/h2-8H,9H2,1H3,(H2,17,18,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 307.81 g/mol, XLogP of 3.23, 4 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-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 971862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).