1-cyclohexyl-3-pentan-2-ylthiourea

C12H24N2S — CID 19652331

IUPAC1-cyclohexyl-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)NC1CCCCC1
InChIInChI=1S/C12H24N2S/c1-3-7-10(2)13-12(15)14-11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyYQUZQIWZQWQTAL-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.97
Rot. Bonds4

About 1-cyclohexyl-3-pentan-2-ylthiourea

1-cyclohexyl-3-pentan-2-ylthiourea (PubChem CID 19652331) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-pentan-2-ylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-pentan-2-ylthiourea
PubChem CID19652331
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name1-cyclohexyl-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)NC1CCCCC1
InChIInChI=1S/C12H24N2S/c1-3-7-10(2)13-12(15)14-11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyYQUZQIWZQWQTAL-UHFFFAOYSA-N
XLogP2.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.97
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-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-cyclohexyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859022
1-cyclohexyl-3-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510187
1-cyclohexyl-3-(1-cyclopropylethyl)thiourea
CID 115573118
1-cyclohexyl-3-(1-morpholin-4-ylpropan-2-yl)thiourea
CID 115583267
N-pentan-2-ylcyclooctanamine
CID 43079432
2-(cycloheptylamino)-N-pentan-2-ylacetamide
CID 60688089
2-(cyclohexylamino)-N-pentan-2-ylacetamide
CID 60683795
1-cyclooctyl-3-propylthiourea
CID 19650537
1-cyclopropyl-3-[4-(dimethylamino)butan-2-yl]thiourea
CID 115596154
(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
CID 40571788
2-(cyclohexylcarbamothioylamino)propanoic acid
CID 4134493

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-pentan-2-ylthiourea?
The IUPAC name of 1-cyclohexyl-3-pentan-2-ylthiourea (CID 19652331) is 1-cyclohexyl-3-pentan-2-ylthiourea.
What is the SMILES notation for 1-cyclohexyl-3-pentan-2-ylthiourea?
The canonical SMILES for 1-cyclohexyl-3-pentan-2-ylthiourea is CCCC(C)NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-pentan-2-ylthiourea?
The InChIKey is YQUZQIWZQWQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-3-7-10(2)13-12(15)14-11-8-5-4-6-9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-cyclohexyl-3-pentan-2-ylthiourea?
1-cyclohexyl-3-pentan-2-ylthiourea has a molecular weight of 228.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-pentan-2-ylthiourea is sourced from PubChem (CID 19652331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).