2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide

C14H26N2OS — CID 114130331

IUPAC2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide
SMILESCC1CCCC(CNC(=O)C(C(N)=S)C(C)C)C1
InChIInChI=1S/C14H26N2OS/c1-9(2)12(13(15)18)14(17)16-8-11-6-4-5-10(3)7-11/h9-12H,4-8H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyMXHCOGQQXZKBRC-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.49
Rot. Bonds5

About 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide

2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide (PubChem CID 114130331) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide
PubChem CID114130331
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC Name2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide
SMILESCC1CCCC(CNC(=O)C(C(N)=S)C(C)C)C1
InChIInChI=1S/C14H26N2OS/c1-9(2)12(13(15)18)14(17)16-8-11-6-4-5-10(3)7-11/h9-12H,4-8H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyMXHCOGQQXZKBRC-UHFFFAOYSA-N
XLogP2.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.49
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

2-amino-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide
CID 103795901
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
(2S)-2-amino-3-methyl-N-[2-[(3-methylcyclohexyl)methylamino]-2-oxoethyl]butanamide
CID 103884935
1-amino-N-[(3-methylcyclohexyl)methyl]cyclopropane-1-carboxamide
CID 103809810
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463
N-(cyclopentylmethyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925494
1-methyl-3-[(3-methylcyclohexyl)methyl]thiourea
CID 47509083
(2R)-2-amino-N-[(3-methylcyclohexyl)methyl]-2-phenylacetamide
CID 103795876
1-(aminomethyl)-N-[(3-methylcyclohexyl)methyl]cyclopentane-1-carboxamide
CID 103809820
2-amino-N-[(3-methylcyclohexyl)methyl]-2-(4-methylphenyl)acetamide
CID 106151415
(2R)-2-amino-N-[2-(3-methylcyclohexyl)ethyl]propanamide
CID 78966012
(2S)-2-amino-3-methyl-N-[2-(3-methylcyclohexyl)ethyl]butanamide;hydrochloride
CID 119323315

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide (CID 114130331) is 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide is CC1CCCC(CNC(=O)C(C(N)=S)C(C)C)C1.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide?
The InChIKey is MXHCOGQQXZKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-9(2)12(13(15)18)14(17)16-8-11-6-4-5-10(3)7-11/h9-12H,4-8H2,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide?
2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide has a molecular weight of 270.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide is sourced from PubChem (CID 114130331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).