1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea

C20H25N3S — CID 4605264

IUPAC1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(Cc2cccnc2)C2CCCC2)c1
InChIInChI=1S/C20H25N3S/c1-15-10-16(2)12-18(11-15)22-20(24)23(19-7-3-4-8-19)14-17-6-5-9-21-13-17/h5-6,9-13,19H,3-4,7-8,14H2,1-2H3,(H,22,24)
InChIKeyMJBVXGRPNBSHKH-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.84
Rot. Bonds4

About 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4605264) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4605264
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(Cc2cccnc2)C2CCCC2)c1
InChIInChI=1S/C20H25N3S/c1-15-10-16(2)12-18(11-15)22-20(24)23(19-7-3-4-8-19)14-17-6-5-9-21-13-17/h5-6,9-13,19H,3-4,7-8,14H2,1-2H3,(H,22,24)
InChIKeyMJBVXGRPNBSHKH-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

1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 17132518
3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 3499809
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371007
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17376961
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353
3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
CID 51430350
3-cyclopentyl-1-cyclopropyl-1-(pyridin-3-ylmethyl)urea
CID 71937848
1-cyclohexyl-3-(1-methylbenzimidazol-5-yl)-1-(pyridin-3-ylmethyl)urea
CID 118795485

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 4605264) is 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1cc(C)cc(NC(=S)N(Cc2cccnc2)C2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is MJBVXGRPNBSHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-15-10-16(2)12-18(11-15)22-20(24)23(19-7-3-4-8-19)14-17-6-5-9-21-13-17/h5-6,9-13,19H,3-4,7-8,14H2,1-2H3,(H,22,24).
What are the key properties of 1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-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-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4605264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).