1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea

C19H23N3S — CID 100765080

IUPAC1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC2(c3ccncc3)CCCC2)c1
InChIInChI=1S/C19H23N3S/c1-14-11-15(2)13-17(12-14)21-18(23)22-19(7-3-4-8-19)16-5-9-20-10-6-16/h5-6,9-13H,3-4,7-8H2,1-2H3,(H2,21,22,23)
InChIKeyVNKNMMYQNFRKRQ-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.45
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea

1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea (PubChem CID 100765080) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
PubChem CID100765080
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC2(c3ccncc3)CCCC2)c1
InChIInChI=1S/C19H23N3S/c1-14-11-15(2)13-17(12-14)21-18(23)22-19(7-3-4-8-19)16-5-9-20-10-6-16/h5-6,9-13H,3-4,7-8H2,1-2H3,(H2,21,22,23)
InChIKeyVNKNMMYQNFRKRQ-UHFFFAOYSA-N
XLogP4.45
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
1-(6-methoxy-3-pyridinyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100772607
ethyl 2-chloro-4-[(1-pyridin-4-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770838
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-(3-chloro-4-fluorophenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100768468
1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100768255
1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100765878
1-(3-ethoxyphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100769861
1-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea (CID 100765080) is 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea is Cc1cc(C)cc(NC(=S)NC2(c3ccncc3)CCCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
The InChIKey is VNKNMMYQNFRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-14-11-15(2)13-17(12-14)21-18(23)22-19(7-3-4-8-19)16-5-9-20-10-6-16/h5-6,9-13H,3-4,7-8H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea?
1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea has a molecular weight of 325.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea is sourced from PubChem (CID 100765080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).