N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide

C11H18F2N2OS — CID 114226310

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
SMILESCC(CC(N)=S)NC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H18F2N2OS/c1-7(5-9(14)17)15-10(16)8-3-2-4-11(12,13)6-8/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,16)
InChIKeyZEXXQZFATCRXJI-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.99
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 114226310) has the molecular formula C11H18F2N2OS and a molecular weight of 264.34 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
PubChem CID114226310
Molecular FormulaC11H18F2N2OS
Molecular Weight264.34 g/mol
Exact Mass264.11
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
SMILESCC(CC(N)=S)NC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H18F2N2OS/c1-7(5-9(14)17)15-10(16)8-3-2-4-11(12,13)6-8/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,16)
InChIKeyZEXXQZFATCRXJI-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.99
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

N-(5-aminopentan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226715
4-amino-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-oxobutanoic acid
CID 114226143
N-(4-amino-4-sulfanylidenebutan-2-yl)oxolane-3-carboxamide
CID 62093159
N-ethoxy-3,3-difluorocyclohexane-1-carboxamide
CID 130487784
1-(3,3-difluorocyclohexyl)-3-methylbutan-1-one
CID 130484741
(3R)-3-(cyclohexanecarbonylamino)butanoic acid
CID 51885508
(2R)-4-amino-2-[(3,3-difluorocyclopentanecarbonyl)amino]-4-oxobutanoic acid
CID 114226244
2-[(3,3-difluorocyclohexanecarbonyl)amino]pent-4-ynoic acid
CID 114226223
2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 114226173
3,3-difluoro-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 130487789
N-[4-[(1-hydroxycycloheptyl)methylamino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 111428746
N-(4-amino-2-ethylbutyl)-3,3-difluorocyclohexane-1-carboxamide
CID 114226716

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide (CID 114226310) is N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide is CC(CC(N)=S)NC(=O)C1CCCC(F)(F)C1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is ZEXXQZFATCRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2OS/c1-7(5-9(14)17)15-10(16)8-3-2-4-11(12,13)6-8/h7-8H,2-6H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 264.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 114226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).