N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide

C12H23N3OS — CID 79152199

IUPACN-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCC(C)N(CC(N)=S)C(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3OS/c1-10(2)15(9-11(13)17)12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeyUDJYOIOQPOYIMR-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.98
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide

N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide (PubChem CID 79152199) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide
PubChem CID79152199
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCC(C)N(CC(N)=S)C(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3OS/c1-10(2)15(9-11(13)17)12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeyUDJYOIOQPOYIMR-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.98
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-sulfanylidenepropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79155454
N-(2-amino-2-sulfanylideneethyl)-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 79160527
N-(2-amino-2-sulfanylideneethyl)-N-methylpiperidine-1-carboxamide
CID 79155630
N-(3-aminopropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79156152
N-(2-amino-2-sulfanylideneethyl)-N-cyclopentylazepane-1-carboxamide
CID 79152105
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
CID 54996516
N-(3-amino-3-iminopropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79155482
(2S)-2-aminopropanoic acid;N-ethyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 174538703
2-[1,4-diazepane-1-carbonyl(propan-2-yl)amino]acetic acid
CID 61402822
N-(2-oxo-2-piperidin-1-ylethyl)-N-propan-2-ylacetamide
CID 113158106
2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethanethioamide
CID 60730410
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
CID 79151836

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide (CID 79152199) is N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide is CC(C)N(CC(N)=S)C(=O)N1CCCCCC1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide?
The InChIKey is UDJYOIOQPOYIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-10(2)15(9-11(13)17)12(16)14-7-5-3-4-6-8-14/h10H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide?
N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide has a molecular weight of 257.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide is sourced from PubChem (CID 79152199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).