N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide

C15H21N3OS — CID 79152198

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21N3OS/c16-14(20)11-12-5-7-13(8-6-12)17-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-11H2,(H2,16,20)(H,17,19)
InChIKeyFWWLLYWJWIKTKE-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.92
Rot. Bonds3

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide (PubChem CID 79152198) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide
PubChem CID79152198
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C15H21N3OS/c16-14(20)11-12-5-7-13(8-6-12)17-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-11H2,(H2,16,20)(H,17,19)
InChIKeyFWWLLYWJWIKTKE-UHFFFAOYSA-N
XLogP2.92
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.92
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-[4-(2-amino-2-sulfanylideneethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161528
N-[4-(2-hydroxyethyl)phenyl]azepane-1-carboxamide
CID 79152025
N-[4-(ethylaminomethyl)phenyl]piperidine-1-carboxamide
CID 106911585
N-[4-(sulfamoylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161755
N-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]azepane-1-carboxamide
CID 119310690
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
CID 108991070
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
N-[4-(3-oxobutanoylamino)phenyl]piperidine-1-carboxamide
CID 110178664
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161552

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide (CID 79152198) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide is NC(=S)Cc1ccc(NC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide?
The InChIKey is FWWLLYWJWIKTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c16-14(20)11-12-5-7-13(8-6-12)17-15(19)18-9-3-1-2-4-10-18/h5-8H,1-4,9-11H2,(H2,16,20)(H,17,19).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 79152198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).