N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide

C15H24N2OS — CID 80593373

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCC1)C1CC2CCC1C2
InChIInChI=1S/C15H24N2OS/c1-9(12-8-10-3-4-11(12)7-10)17-14(18)15(13(16)19)5-2-6-15/h9-12H,2-8H2,1H3,(H2,16,19)(H,17,18)
InChIKeyXDYNUHJNCKTEDX-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.38
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide (PubChem CID 80593373) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide
PubChem CID80593373
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CCC1)C1CC2CCC1C2
InChIInChI=1S/C15H24N2OS/c1-9(12-8-10-3-4-11(12)7-10)17-14(18)15(13(16)19)5-2-6-15/h9-12H,2-8H2,1H3,(H2,16,19)(H,17,18)
InChIKeyXDYNUHJNCKTEDX-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.38
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-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 98126823
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylcyclohexane-1-carboxamide
CID 98219100
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
(1R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2-dibromo-1-methylcyclopropane-1-carboxamide
CID 100705817
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
CID 98393045
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-cyano-3-methylcyclobutane-1-carboxamide
CID 80598331
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98277095
1-carbamothioyl-N-[1-(oxolan-2-yl)ethyl]cyclopropane-1-carboxamide
CID 80589003
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide (CID 80593373) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide is CC(NC(=O)C1(C(N)=S)CCC1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide?
The InChIKey is XDYNUHJNCKTEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-9(12-8-10-3-4-11(12)7-10)17-14(18)15(13(16)19)5-2-6-15/h9-12H,2-8H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide has a molecular weight of 280.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-carbamothioylcyclobutane-1-carboxamide is sourced from PubChem (CID 80593373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).