3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea

C13H25N3OS — CID 79161664

IUPAC3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C13H25N3OS/c1-4-16(5-2)12(17)15-13(11(14)18)8-6-10(3)7-9-13/h10H,4-9H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyXGXTTYIKLBFHOH-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.27
Rot. Bonds4

About 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea

3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea (PubChem CID 79161664) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
PubChem CID79161664
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C13H25N3OS/c1-4-16(5-2)12(17)15-13(11(14)18)8-6-10(3)7-9-13/h10H,4-9H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyXGXTTYIKLBFHOH-UHFFFAOYSA-N
XLogP2.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.27
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

3-(1-carbamothioylcyclooctyl)-1,1-diethylurea
CID 79162159
N-(1-carbamothioyl-4-methylcyclohexyl)-2-ethylbutanamide
CID 61119748
1-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 63954830
N-(1-carbamothioyl-4-methylcyclohexyl)-4-ethylbenzamide
CID 61121732
1-(ethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122472
N-(1-carbamothioyl-4-methylcyclohexyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810478
N-(1-carbamothioyl-4-methylcyclohexyl)-2-(oxolan-2-yl)acetamide
CID 65156767
1,1-diethyl-3-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]urea
CID 79161293
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-5-methylbenzamide
CID 104851555
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
CID 61121742
4-methyl-1-(sulfamoylamino)cyclohexane-1-carbothioamide
CID 114959147
N-(1-carbamothioyl-4-methylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208332

Frequently Asked Questions

What is the IUPAC name of 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea?
The IUPAC name of 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea (CID 79161664) is 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea.
What is the SMILES notation for 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea?
The canonical SMILES for 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea is CCN(CC)C(=O)NC1(C(N)=S)CCC(C)CC1.
What is the InChIKey of 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea?
The InChIKey is XGXTTYIKLBFHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-16(5-2)12(17)15-13(11(14)18)8-6-10(3)7-9-13/h10H,4-9H2,1-3H3,(H2,14,18)(H,15,17).
What are the key properties of 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea?
3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea has a molecular weight of 271.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carbamothioyl-4-methylcyclohexyl)-1,1-diethylurea is sourced from PubChem (CID 79161664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).