N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide

C17H22N2OS — CID 61365927

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=S)CCN(C(=O)C1CC2CCC1C2)c1ccccc1
InChIInChI=1S/C17H22N2OS/c18-16(21)8-9-19(14-4-2-1-3-5-14)17(20)15-11-12-6-7-13(15)10-12/h1-5,12-13,15H,6-11H2,(H2,18,21)
InChIKeyQNQMNWRIHWFNBO-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.13
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 61365927) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID61365927
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=S)CCN(C(=O)C1CC2CCC1C2)c1ccccc1
InChIInChI=1S/C17H22N2OS/c18-16(21)8-9-19(14-4-2-1-3-5-14)17(20)15-11-12-6-7-13(15)10-12/h1-5,12-13,15H,6-11H2,(H2,18,21)
InChIKeyQNQMNWRIHWFNBO-UHFFFAOYSA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.13
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-phenylcyclobutanecarboxamide
CID 24695589
N-benzyl-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
CID 75853875
N-(3-amino-3-sulfanylidenepropyl)-5-methyl-N-phenyloxolane-3-carboxamide
CID 114825574
2-[N-(bicyclo[2.2.1]heptane-2-carbonyl)-4-hydroxyanilino]acetic acid
CID 60831127
N-(3-aminophenyl)-N-ethylbicyclo[2.2.1]heptane-2-carboxamide
CID 63229707
cis-(1R,2S)-N-(3-amino-3-oxopropyl)-N,2-diphenylcyclopropane-1-carboxamide
CID 95568350
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55449115
3-(N-(3-aminocyclohexanecarbonyl)anilino)propanoic acid
CID 63046094
N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 63390711
cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51863308
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N-phenylpropanamide
CID 62590595
N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 62967037

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide (CID 61365927) is N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide is NC(=S)CCN(C(=O)C1CC2CCC1C2)c1ccccc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QNQMNWRIHWFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c18-16(21)8-9-19(14-4-2-1-3-5-14)17(20)15-11-12-6-7-13(15)10-12/h1-5,12-13,15H,6-11H2,(H2,18,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 3.13, 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-phenylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 61365927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).