1-butan-2-yl-3-(2-methylcyclopropyl)thiourea

C9H18N2S — CID 131134008

IUPAC1-butan-2-yl-3-(2-methylcyclopropyl)thiourea
SMILESCCC(C)NC(=S)NC1CC1C
InChIInChI=1S/C9H18N2S/c1-4-7(3)10-9(12)11-8-5-6(8)2/h6-8H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyCVKIUOUIQDCFOI-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.66
Rot. Bonds3

About 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea

1-butan-2-yl-3-(2-methylcyclopropyl)thiourea (PubChem CID 131134008) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-methylcyclopropyl)thiourea
PubChem CID131134008
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-butan-2-yl-3-(2-methylcyclopropyl)thiourea
SMILESCCC(C)NC(=S)NC1CC1C
InChIInChI=1S/C9H18N2S/c1-4-7(3)10-9(12)11-8-5-6(8)2/h6-8H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyCVKIUOUIQDCFOI-UHFFFAOYSA-N
XLogP1.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(butan-2-yl)thiourea
CID 5366322
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-butan-2-yl-3-methylthiourea
CID 12906295
2-(butan-2-ylamino)-N-(2-methylcyclopropyl)acetamide
CID 62398768
1-butan-2-yl-3-ethylthiourea
CID 19652064
2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545230
1-[(2S)-butan-2-yl]-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 124715194
N-butan-2-yl-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 43180085
1-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]carbamothioylamino]-2,2-dimethylpropyl]thiourea
CID 29057493
N'-[(2R)-butan-2-yl]-N-[(1S,2S)-2-methylcyclohexyl]oxamide
CID 11897539
1-cyclohexyl-3-pentan-2-ylthiourea
CID 19652331
N-(butan-2-ylcarbamothioyl)-2,2-dimethylpropanamide
CID 19187679

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea (CID 131134008) is 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea is CCC(C)NC(=S)NC1CC1C.
What is the InChIKey of 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea?
The InChIKey is CVKIUOUIQDCFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-4-7(3)10-9(12)11-8-5-6(8)2/h6-8H,4-5H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea?
1-butan-2-yl-3-(2-methylcyclopropyl)thiourea has a molecular weight of 186.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-methylcyclopropyl)thiourea is sourced from PubChem (CID 131134008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).