1-but-3-yn-2-yl-3-cyclobutylthiourea

C9H14N2S — CID 130742363

IUPAC1-but-3-yn-2-yl-3-cyclobutylthiourea
SMILESC#CC(C)NC(=S)NC1CCC1
InChIInChI=1S/C9H14N2S/c1-3-7(2)10-9(12)11-8-5-4-6-8/h1,7-8H,4-6H2,2H3,(H2,10,11,12)
InChIKeyUOODIMIGRSJAET-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.02
Rot. Bonds2

About 1-but-3-yn-2-yl-3-cyclobutylthiourea

1-but-3-yn-2-yl-3-cyclobutylthiourea (PubChem CID 130742363) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-cyclobutylthiourea.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-cyclobutylthiourea
PubChem CID130742363
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1-but-3-yn-2-yl-3-cyclobutylthiourea
SMILESC#CC(C)NC(=S)NC1CCC1
InChIInChI=1S/C9H14N2S/c1-3-7(2)10-9(12)11-8-5-4-6-8/h1,7-8H,4-6H2,2H3,(H2,10,11,12)
InChIKeyUOODIMIGRSJAET-UHFFFAOYSA-N
XLogP1.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylcycloheptyl)-3-propan-2-ylthiourea
CID 102794706
1-cyclobutyl-3-[(2S)-2-hydroxypropyl]thiourea
CID 131160107
1-cyclohexyl-3-(1-cyclopropylethyl)thiourea
CID 115573118
1-cyclopentyl-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676391
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
CID 40571788
1-cyclohexyl-3-pentan-2-ylthiourea
CID 19652331
2-(cyclohexylcarbamothioylamino)propanoic acid
CID 4134493
2-(cyclopentylcarbamothioylamino)-3-methylbutanamide
CID 106344676
N-cyclopropyl-2-(cyclopropylcarbamothioylamino)propanamide
CID 116509918
1-(4-methylcycloheptyl)-3-(2-methylpropyl)thiourea
CID 102794704
2-(but-3-yn-2-ylamino)-N-cyclohexylacetamide
CID 114416819

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-cyclobutylthiourea?
The IUPAC name of 1-but-3-yn-2-yl-3-cyclobutylthiourea (CID 130742363) is 1-but-3-yn-2-yl-3-cyclobutylthiourea.
What is the SMILES notation for 1-but-3-yn-2-yl-3-cyclobutylthiourea?
The canonical SMILES for 1-but-3-yn-2-yl-3-cyclobutylthiourea is C#CC(C)NC(=S)NC1CCC1.
What is the InChIKey of 1-but-3-yn-2-yl-3-cyclobutylthiourea?
The InChIKey is UOODIMIGRSJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-7(2)10-9(12)11-8-5-4-6-8/h1,7-8H,4-6H2,2H3,(H2,10,11,12).
What are the key properties of 1-but-3-yn-2-yl-3-cyclobutylthiourea?
1-but-3-yn-2-yl-3-cyclobutylthiourea has a molecular weight of 182.29 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-3-cyclobutylthiourea is sourced from PubChem (CID 130742363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).