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

C12H20F2N2OS — CID 114226305

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
SMILESCCC(C)(NC(=O)C1CCCC(F)(F)C1)C(N)=S
InChIInChI=1S/C12H20F2N2OS/c1-3-11(2,10(15)18)16-9(17)8-5-4-6-12(13,14)7-8/h8H,3-7H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZRFORRPXJHECQP-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.38
Rot. Bonds4

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

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide (PubChem CID 114226305) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
PubChem CID114226305
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide
SMILESCCC(C)(NC(=O)C1CCCC(F)(F)C1)C(N)=S
InChIInChI=1S/C12H20F2N2OS/c1-3-11(2,10(15)18)16-9(17)8-5-4-6-12(13,14)7-8/h8H,3-7H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZRFORRPXJHECQP-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide (CID 114226305) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide is CCC(C)(NC(=O)C1CCCC(F)(F)C1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
The InChIKey is ZRFORRPXJHECQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c1-3-11(2,10(15)18)16-9(17)8-5-4-6-12(13,14)7-8/h8H,3-7H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide has a molecular weight of 278.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,3-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 114226305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).