(1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H19NOS — CID 98177936

IUPAC(1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCSCCCNC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H19NOS/c1-15-6-2-5-13-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3,(H,13,14)/t9-,10-,11+/m0/s1
InChIKeyFJPHIDDLQQDJHH-GARJFASQSA-N
MW225.36 g/mol
LogP2.07
Rot. Bonds5

About (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98177936) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98177936
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name(1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCSCCCNC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C12H19NOS/c1-15-6-2-5-13-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3,(H,13,14)/t9-,10-,11+/m0/s1
InChIKeyFJPHIDDLQQDJHH-GARJFASQSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Norbornene-2,3-dicarboxamide, N,N'-diethyl-, trans-
CID 99857
N-(3-aminopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 62268447
N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275566
N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275568
2-N,3-N-dipropylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 428692
N-[2-(3-thienyl)ethyl]-3-cyclohexene-1-carboxamide
CID 175646580
N,2-diethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 18622232
S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate
CID 20649858
2-(2-bicyclo[2.2.1]hept-5-enyl)-N-butylacetamide
CID 20649897
N-butylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 20649995
2-methyl-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 22456546
N-(2-Methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42910442

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98177936) is (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CSCCCNC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is FJPHIDDLQQDJHH-GARJFASQSA-N. The full InChI is InChI=1S/C12H19NOS/c1-15-6-2-5-13-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11H,2,5-8H2,1H3,(H,13,14)/t9-,10-,11+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 225.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98177936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).