1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C19H23N3OS — CID 3390068

IUPAC1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2cccnc2)C2CCCC2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-10-4-7-16(12-18)21-19(24)22(17-8-2-3-9-17)14-15-6-5-11-20-13-15/h4-7,10-13,17H,2-3,8-9,14H2,1H3,(H,21,24)
InChIKeyZZVATWTVZYJQQR-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.23
Rot. Bonds5

About 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3390068) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3390068
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2cccnc2)C2CCCC2)c1
InChIInChI=1S/C19H23N3OS/c1-23-18-10-4-7-16(12-18)21-19(24)22(17-8-2-3-9-17)14-15-6-5-11-20-13-15/h4-7,10-13,17H,2-3,8-9,14H2,1H3,(H,21,24)
InChIKeyZZVATWTVZYJQQR-UHFFFAOYSA-N
XLogP4.23
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
1-[(2-chloro-6-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3533651
3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 3499809
3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 17132518
3-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-methoxyphenyl)propanamide
CID 113120467
N-(3-methoxyphenyl)-2-[methylsulfonyl(pyridin-3-ylmethyl)amino]acetamide
CID 113151684
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
1-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137105
3-(2,4-dimethoxyphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4250092

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3390068) is 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1cccc(NC(=S)N(Cc2cccnc2)C2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZZVATWTVZYJQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-23-18-10-4-7-16(12-18)21-19(24)22(17-8-2-3-9-17)14-15-6-5-11-20-13-15/h4-7,10-13,17H,2-3,8-9,14H2,1H3,(H,21,24).
What are the key properties of 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 341.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3390068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).