N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide

C11H20N2OS — CID 106827346

IUPACN-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NCCC(N)=S)CCCCC1
InChIInChI=1S/C11H20N2OS/c1-11(6-3-2-4-7-11)10(14)13-8-5-9(12)15/h2-8H2,1H3,(H2,12,15)(H,13,14)
InChIKeyWLBLSCZQBYXKBZ-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.75
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide (PubChem CID 106827346) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide
PubChem CID106827346
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NCCC(N)=S)CCCCC1
InChIInChI=1S/C11H20N2OS/c1-11(6-3-2-4-7-11)10(14)13-8-5-9(12)15/h2-8H2,1H3,(H2,12,15)(H,13,14)
InChIKeyWLBLSCZQBYXKBZ-UHFFFAOYSA-N
XLogP1.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.75
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-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide (CID 106827346) is N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide is CC1(C(=O)NCCC(N)=S)CCCCC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide?
The InChIKey is WLBLSCZQBYXKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-11(6-3-2-4-7-11)10(14)13-8-5-9(12)15/h2-8H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide has a molecular weight of 228.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106827346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).