1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea

C20H25N3S — CID 4049606

IUPAC1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cccc(C)c1NC(=S)N(Cc1ccccn1)C1CCCC1
InChIInChI=1S/C20H25N3S/c1-15-8-7-9-16(2)19(15)22-20(24)23(18-11-3-4-12-18)14-17-10-5-6-13-21-17/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,22,24)
InChIKeyOUNAFWOLPRBVHN-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.84
Rot. Bonds4

About 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea

1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 4049606) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID4049606
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cccc(C)c1NC(=S)N(Cc1ccccn1)C1CCCC1
InChIInChI=1S/C20H25N3S/c1-15-8-7-9-16(2)19(15)22-20(24)23(18-11-3-4-12-18)14-17-10-5-6-13-21-17/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,22,24)
InChIKeyOUNAFWOLPRBVHN-UHFFFAOYSA-N
XLogP4.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
CID 17382595
2-amino-N-cyclopropyl-6-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 61113549
3-(4-chlorophenyl)-1-cyclopentyl-1-(pyridin-2-ylmethyl)urea
CID 150027753
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
N-cyclopropyl-N-(pyridin-2-ylmethyl)propanamide
CID 60668331
ethyl N-cyclopropyl-N-(pyridin-2-ylmethyl)carbamate
CID 60665020
1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4120176
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)cyclopentanecarboxamide
CID 43986411
1-cyclohexyl-3-(1-propan-2-ylpyrazol-4-yl)-1-(pyridin-2-ylmethyl)urea
CID 118782661
1-methyl-3-phenyl-1-(pyridin-2-ylmethyl)thiourea
CID 115587724
N-benzyl-N-(pyridin-2-ylmethyl)cyclohexanamine
CID 71881409
2-bromo-N-cyclopropyl-N-(pyridin-2-ylmethyl)propanamide
CID 107904243

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 4049606) is 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea is Cc1cccc(C)c1NC(=S)N(Cc1ccccn1)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is OUNAFWOLPRBVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-15-8-7-9-16(2)19(15)22-20(24)23(18-11-3-4-12-18)14-17-10-5-6-13-21-17/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,22,24).
What are the key properties of 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 339.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,6-dimethylphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 4049606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).