1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea

C9H14N2S — CID 130666288

IUPAC1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea
SMILESC#CCNC(=S)NC1CCC1C
InChIInChI=1S/C9H14N2S/c1-3-6-10-9(12)11-8-5-4-7(8)2/h1,7-8H,4-6H2,2H3,(H2,10,11,12)
InChIKeyYJIRVXBJMJCIGE-UHFFFAOYSA-N
MW182.29 g/mol
LogP0.88
Rot. Bonds2

About 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea

1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea (PubChem CID 130666288) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea.

Molecular Properties

Compound Name1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea
PubChem CID130666288
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea
SMILESC#CCNC(=S)NC1CCC1C
InChIInChI=1S/C9H14N2S/c1-3-6-10-9(12)11-8-5-4-7(8)2/h1,7-8H,4-6H2,2H3,(H2,10,11,12)
InChIKeyYJIRVXBJMJCIGE-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
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-cyclobutyl-3-(2-methylcyclobutyl)thiourea
CID 131208942
1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea
CID 130693981
tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate
CID 84556062
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide
CID 130659116
1-cycloheptyl-3-(2-methylcyclohexyl)thiourea
CID 43384781
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methylcyclohexyl)thiourea
CID 16553937
1-cyclopentyl-3-(2,3-dimethylcyclopentyl)thiourea
CID 116508996
1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea
CID 46800412
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
CID 26536535
2,4-dimethyl-N-prop-2-ynylcyclohexan-1-amine
CID 63993727
2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 11930832

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea?
The IUPAC name of 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea (CID 130666288) is 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea.
What is the SMILES notation for 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea?
The canonical SMILES for 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea is C#CCNC(=S)NC1CCC1C.
What is the InChIKey of 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea?
The InChIKey is YJIRVXBJMJCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-6-10-9(12)11-8-5-4-7(8)2/h1,7-8H,4-6H2,2H3,(H2,10,11,12).
What are the key properties of 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea?
1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea has a molecular weight of 182.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea is sourced from PubChem (CID 130666288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).