1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea

C13H19N3S — CID 114699391

IUPAC1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea
SMILESCc1cnccc1CNC(=S)NC1CCCC1
InChIInChI=1S/C13H19N3S/c1-10-8-14-7-6-11(10)9-15-13(17)16-12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyYXOYBHVTXUKPNP-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.30
Rot. Bonds3

About 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea

1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea (PubChem CID 114699391) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea
PubChem CID114699391
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea
SMILESCc1cnccc1CNC(=S)NC1CCCC1
InChIInChI=1S/C13H19N3S/c1-10-8-14-7-6-11(10)9-15-13(17)16-12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyYXOYBHVTXUKPNP-UHFFFAOYSA-N
XLogP2.30
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.30
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-cyclohexyl-3-[(3-methyl-4-pyridinyl)methyl]urea
CID 114699395
1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
CID 116509457
3-[(3-methyl-4-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 114699082
1-cyclohexyl-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400690
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
N-[(3-methyl-4-pyridinyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448832
1-cyclopropyl-3-(4-methyl-3-pyridinyl)thiourea
CID 115612151
1-methyl-N-[(3-methyl-4-pyridinyl)methyl]piperidin-3-amine
CID 114699054
1-cyclopropyl-2-[(3-methyl-4-pyridinyl)methyl]guanidine
CID 114700716
1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 116508388
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea (CID 114699391) is 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea is Cc1cnccc1CNC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea?
The InChIKey is YXOYBHVTXUKPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-8-14-7-6-11(10)9-15-13(17)16-12-4-2-3-5-12/h6-8,12H,2-5,9H2,1H3,(H2,15,16,17).
What are the key properties of 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea?
1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea has a molecular weight of 249.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea is sourced from PubChem (CID 114699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).