N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide

C15H28N2OS — CID 62718554

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
SMILESCCC(NC(=O)C1CCC(C(C)(C)C)CC1)C(N)=S
InChIInChI=1S/C15H28N2OS/c1-5-12(13(16)19)17-14(18)10-6-8-11(9-7-10)15(2,3)4/h10-12H,5-9H2,1-4H3,(H2,16,19)(H,17,18)
InChIKeyFKLJSQCTAKBUNS-UHFFFAOYSA-N
MW284.47 g/mol
LogP3.02
Rot. Bonds4

About N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide (PubChem CID 62718554) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
PubChem CID62718554
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
SMILESCCC(NC(=O)C1CCC(C(C)(C)C)CC1)C(N)=S
InChIInChI=1S/C15H28N2OS/c1-5-12(13(16)19)17-14(18)10-6-8-11(9-7-10)15(2,3)4/h10-12H,5-9H2,1-4H3,(H2,16,19)(H,17,18)
InChIKeyFKLJSQCTAKBUNS-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.02
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

4-amino-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 43092294
N-(1-aminobutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 63755182
N-(1-amino-1-hydroxyiminopentan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 76948332
methyl (2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]propanoate
CID 113257909
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 62718713
(2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 78975872
N-(1-amino-1-sulfanylidenebutan-2-yl)propanamide
CID 61119498
ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate
CID 142190592
N-(1-amino-1-hydroxyiminopropan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 76948330
N-(1-bromo-3-methylbutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 114316175
4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
CID 114161118
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-tert-butylcyclohexane-1-carboxamide
CID 77039306

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide (CID 62718554) is N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide is CCC(NC(=O)C1CCC(C(C)(C)C)CC1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide?
The InChIKey is FKLJSQCTAKBUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-5-12(13(16)19)17-14(18)10-6-8-11(9-7-10)15(2,3)4/h10-12H,5-9H2,1-4H3,(H2,16,19)(H,17,18).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide has a molecular weight of 284.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-4-tert-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 62718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).