1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea

C13H25N3OS — CID 9425467

IUPAC1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CCC1CCCC1
InChIInChI=1S/C13H25N3OS/c1-13(2,3)14-12(18)16-15-11(17)9-8-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyHYVGQOUCHQURSY-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.25
Rot. Bonds3

About 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea

1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea (PubChem CID 9425467) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea
PubChem CID9425467
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CCC1CCCC1
InChIInChI=1S/C13H25N3OS/c1-13(2,3)14-12(18)16-15-11(17)9-8-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyHYVGQOUCHQURSY-UHFFFAOYSA-N
XLogP2.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-cyclohexylpropanoylamino)thiourea
CID 65214782
methyl N-(3-cyclohexylpropanoylamino)carbamodithioate
CID 57393620
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
3-cyclopentyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)propanamide
CID 103895541
1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40632908
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-cyclopentylpropanamide
CID 61121156
3-cyclopentyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 60520430
N-(1-amino-2-methylpropan-2-yl)-3-cyclopentylpropanamide;hydrochloride
CID 119260499
3-cyclohexyl-N-(cyclohexylcarbamothioyl)propanamide
CID 4934359
3-cyclopentyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82723159
N-(2-amino-2-methylpropyl)-3-cyclopentylpropanamide
CID 81425234
4-(3-cyclopentylpropanoylamino)-4-methylpentanoic acid
CID 62041962

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea?
The IUPAC name of 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea (CID 9425467) is 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea?
The canonical SMILES for 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea is CC(C)(C)NC(=S)NNC(=O)CCC1CCCC1.
What is the InChIKey of 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea?
The InChIKey is HYVGQOUCHQURSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-13(2,3)14-12(18)16-15-11(17)9-8-10-6-4-5-7-10/h10H,4-9H2,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea?
1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea has a molecular weight of 271.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea is sourced from PubChem (CID 9425467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).