N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide

C14H27N3OS — CID 79151836

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
SMILESCC(C)CN(CCC(N)=S)C(=O)N1CCCCCC1
InChIInChI=1S/C14H27N3OS/c1-12(2)11-17(10-7-13(15)19)14(18)16-8-5-3-4-6-9-16/h12H,3-11H2,1-2H3,(H2,15,19)
InChIKeyJDIAHSVASZUBRG-UHFFFAOYSA-N
MW285.46 g/mol
LogP2.62
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide (PubChem CID 79151836) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
PubChem CID79151836
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
SMILESCC(C)CN(CCC(N)=S)C(=O)N1CCCCCC1
InChIInChI=1S/C14H27N3OS/c1-12(2)11-17(10-7-13(15)19)14(18)16-8-5-3-4-6-9-16/h12H,3-11H2,1-2H3,(H2,15,19)
InChIKeyJDIAHSVASZUBRG-UHFFFAOYSA-N
XLogP2.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-iminopropyl)-N-(2-methylpropyl)azepane-1-carboxamide
CID 79151692
N,N-bis(2-methylpropyl)piperidine-1-carboxamide
CID 115589131
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 79155269
N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79155454
N-(3-amino-3-sulfanylidenepropyl)-2-cycloheptyl-N-(2-methylpropyl)acetamide
CID 114457887
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)oxane-3-carboxamide
CID 55151618
N-(3-amino-3-sulfanylidenepropyl)-2-cyclopropyl-N-(2-methylpropyl)propanamide
CID 83154407
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
CID 54996516
N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide
CID 79152199
N-(3-amino-3-hydroxyiminopropyl)-3-methyl-N-(2-methylpropyl)piperidine-1-carboxamide
CID 79163135
2-[(3-carbamoylpiperidine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63066843
N-(2-amino-2-sulfanylideneethyl)-N-methylpiperidine-1-carboxamide
CID 79155630

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide (CID 79151836) is N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide is CC(C)CN(CCC(N)=S)C(=O)N1CCCCCC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
The InChIKey is JDIAHSVASZUBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-12(2)11-17(10-7-13(15)19)14(18)16-8-5-3-4-6-9-16/h12H,3-11H2,1-2H3,(H2,15,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide has a molecular weight of 285.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide is sourced from PubChem (CID 79151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).