N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide

C16H22N2O2S — CID 61123002

IUPACN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C(N)=S)C2CCCCC2)c1
InChIInChI=1S/C16H22N2O2S/c1-20-13-9-5-8-12(10-13)16(19)18-14(15(17)21)11-6-3-2-4-7-11/h5,8-11,14H,2-4,6-7H2,1H3,(H2,17,21)(H,18,19)
InChIKeyNYNYSIUQIPHOMJ-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.66
Rot. Bonds5

About N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide

N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide (PubChem CID 61123002) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
PubChem CID61123002
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C(N)=S)C2CCCCC2)c1
InChIInChI=1S/C16H22N2O2S/c1-20-13-9-5-8-12(10-13)16(19)18-14(15(17)21)11-6-3-2-4-7-11/h5,8-11,14H,2-4,6-7H2,1H3,(H2,17,21)(H,18,19)
InChIKeyNYNYSIUQIPHOMJ-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
N-(2-amino-1-cyclohexylethyl)-3-methoxybenzamide;hydrochloride
CID 119591989
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)pyridine-3-carboxamide
CID 61123796
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 46020740
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-4-fluoro-3-methylbenzamide
CID 63210336
3-methoxy-N-[(1S)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93198040
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 93198046
phenyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 61124032
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-methoxypyridine-3-carboxamide
CID 62874305
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 46019728
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
CID 61121299

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide?
The IUPAC name of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide (CID 61123002) is N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide.
What is the SMILES notation for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide?
The canonical SMILES for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide is COc1cccc(C(=O)NC(C(N)=S)C2CCCCC2)c1.
What is the InChIKey of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide?
The InChIKey is NYNYSIUQIPHOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-20-13-9-5-8-12(10-13)16(19)18-14(15(17)21)11-6-3-2-4-7-11/h5,8-11,14H,2-4,6-7H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide?
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide has a molecular weight of 306.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide is sourced from PubChem (CID 61123002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).