2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide

C16H30N2OS — CID 103966863

IUPAC2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
SMILESCC(C)C(C(=O)NC1CC(C)(C)CC(C)(C)C1)C(N)=S
InChIInChI=1S/C16H30N2OS/c1-10(2)12(13(17)20)14(19)18-11-7-15(3,4)9-16(5,6)8-11/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,19)
InChIKeyBUPURGLDYVZWTD-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.27
Rot. Bonds4

About 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide

2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide (PubChem CID 103966863) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
PubChem CID103966863
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC Name2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
SMILESCC(C)C(C(=O)NC1CC(C)(C)CC(C)(C)C1)C(N)=S
InChIInChI=1S/C16H30N2OS/c1-10(2)12(13(17)20)14(19)18-11-7-15(3,4)9-16(5,6)8-11/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,19)
InChIKeyBUPURGLDYVZWTD-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.27
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

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
CID 103968213
(2R)-2-amino-N-(3,3,5,5-tetramethylcyclohexyl)propanamide;hydrochloride
CID 120874151
3-methyl-2-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
CID 107034259
2,3-dimethyl-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103499115
2-amino-4-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 112639937
3-amino-2,2-dimethyl-3-sulfanylidene-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
CID 103966862
(2S,3S)-2-amino-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 103951343
3-amino-4-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 103966622
2-carbamothioyl-3-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)butanamide
CID 65471637
2-carbamothioyl-3-methyl-N-(6-oxopiperidin-3-yl)butanamide
CID 63661590
2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
CID 80719880
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide (CID 103966863) is 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide is CC(C)C(C(=O)NC1CC(C)(C)CC(C)(C)C1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
The InChIKey is BUPURGLDYVZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c1-10(2)12(13(17)20)14(19)18-11-7-15(3,4)9-16(5,6)8-11/h10-12H,7-9H2,1-6H3,(H2,17,20)(H,18,19).
What are the key properties of 2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
2-carbamothioyl-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide has a molecular weight of 298.50 g/mol, XLogP of 3.27, 4 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-(3,3,5,5-tetramethylcyclohexyl)butanamide is sourced from PubChem (CID 103966863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).