N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide

C13H20N2S — CID 4233369

IUPACN-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
SMILESS=C(NC1CC2C=CC1C2)N1CCCCC1
InChIInChI=1S/C13H20N2S/c16-13(15-6-2-1-3-7-15)14-12-9-10-4-5-11(12)8-10/h4-5,10-12H,1-3,6-9H2,(H,14,16)
InChIKeySRSSONYWFKZVJX-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.31
Rot. Bonds1

About N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide

N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide (PubChem CID 4233369) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
PubChem CID4233369
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide
SMILESS=C(NC1CC2C=CC1C2)N1CCCCC1
InChIInChI=1S/C13H20N2S/c16-13(15-6-2-1-3-7-15)14-12-9-10-4-5-11(12)8-10/h4-5,10-12H,1-3,6-9H2,(H,14,16)
InChIKeySRSSONYWFKZVJX-UHFFFAOYSA-N
XLogP2.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-[3-[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperidin-4-yl]propyl]piperidine-1-carbothioamide
CID 99935832
N-(2-bicyclo[2.2.1]hept-5-enyl)-4-(hydrazinecarbonyl)piperidine-1-carbothioamide
CID 3554078
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
CID 7189055
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
N-cyclopropylazocane-1-carbothioamide
CID 115570256
N-(2-methylcyclohexyl)piperidine-1-carbothioamide
CID 43384639
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]-N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]piperidine-4-carboxamide
CID 99936924
2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 98065056
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 98083182
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
CID 11889411
1-[(2-bicyclo[2.2.1]hept-5-enylamino)carbamothioyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]azepane-4-carboxamide
CID 135520610

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide (CID 4233369) is N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide is S=C(NC1CC2C=CC1C2)N1CCCCC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide?
The InChIKey is SRSSONYWFKZVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c16-13(15-6-2-1-3-7-15)14-12-9-10-4-5-11(12)8-10/h4-5,10-12H,1-3,6-9H2,(H,14,16).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide?
N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide has a molecular weight of 236.38 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4233369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).