1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea

C13H20N2S2 — CID 46800412

IUPAC1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCC1CCCCC1NC(=S)NCc1cccs1
InChIInChI=1S/C13H20N2S2/c1-10-5-2-3-7-12(10)15-13(16)14-9-11-6-4-8-17-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H2,14,15,16)
InChIKeyVSPYGZWXBLHUFS-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.29
Rot. Bonds3

About 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea

1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 46800412) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID46800412
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCC1CCCCC1NC(=S)NCc1cccs1
InChIInChI=1S/C13H20N2S2/c1-10-5-2-3-7-12(10)15-13(16)14-9-11-6-4-8-17-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H2,14,15,16)
InChIKeyVSPYGZWXBLHUFS-UHFFFAOYSA-N
XLogP3.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(thiophen-2-ylmethyl)thiourea
CID 98293704
1-cyclopropyl-3-(thiophen-2-ylmethyl)thiourea
CID 2730103
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
N-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]thiophene-2-carboxamide
CID 2381843
N-[(1S,2R)-2-methylcyclohexyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 1428510
N-[(1R,2R)-2-methylcyclohexyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 1428507
1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094238
2-(cyclohexylamino)-2-sulfanylidene-N-(thiophen-2-ylmethyl)acetamide
CID 3274426
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(2-methylcyclohexyl)acetamide
CID 42951116
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924
1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea (CID 46800412) is 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea is CC1CCCCC1NC(=S)NCc1cccs1.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is VSPYGZWXBLHUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-10-5-2-3-7-12(10)15-13(16)14-9-11-6-4-8-17-11/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 268.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 46800412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).