1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea

C15H16ClN3O2S — CID 892537

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-20-13-7-12(14(21-2)6-11(13)16)19-15(22)18-9-10-4-3-5-17-8-10/h3-8H,9H2,1-2H3,(H2,18,19,22)
InChIKeyOKWNFVLTWXHIFM-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.24
Rot. Bonds5

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 892537) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID892537
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-20-13-7-12(14(21-2)6-11(13)16)19-15(22)18-9-10-4-3-5-17-8-10/h3-8H,9H2,1-2H3,(H2,18,19,22)
InChIKeyOKWNFVLTWXHIFM-UHFFFAOYSA-N
XLogP3.24
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 971862
1-(2,5-Dimethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5086943
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-yl)piperazine-1-carbothioamide
CID 1213383
N-(4-chloro-2,5-dimethoxyphenyl)-N'-[2-(1H-indol-3-yl)ethyl]thiourea
CID 1213403
1-(2,5-Dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 799368
1-(4-Chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea
CID 892161
N-(2-chlorobenzyl)-N'-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)thiourea
CID 4283307
N-(2,5-dimethoxyphenyl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)thiourea
CID 16193548
1-(4-Chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 2803428
N'-(4-chloro-2-methoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-(1-pyridin-4-ylethyl)thiourea
CID 3414268
N-(4-chloro-2,5-dimethoxyphenyl)pyridine-4-carboxamide
CID 882137
1-(2,5-Dimethoxyphenyl)-3-(3-methylpyridin-2-yl)thiourea
CID 17374617

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 892537) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea is COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is OKWNFVLTWXHIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-20-13-7-12(14(21-2)6-11(13)16)19-15(22)18-9-10-4-3-5-17-8-10/h3-8H,9H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 337.83 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 892537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).