N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide

C17H21ClN2OS — CID 98290832

IUPACN-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide
SMILESC[C@@H](NC(=S)NC(=O)c1ccccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21ClN2OS/c1-10(14-9-11-6-7-12(14)8-11)19-17(22)20-16(21)13-4-2-3-5-15(13)18/h2-5,10-12,14H,6-9H2,1H3,(H2,19,20,21,22)/t10-,11+,12+,14+/m1/s1
InChIKeyJSWMEEHWSIHRNC-UHXUPSOCSA-N
MW336.89 g/mol
LogP3.77
Rot. Bonds3

About N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide

N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide (PubChem CID 98290832) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide
PubChem CID98290832
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC NameN-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide
SMILESC[C@@H](NC(=S)NC(=O)c1ccccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H21ClN2OS/c1-10(14-9-11-6-7-12(14)8-11)19-17(22)20-16(21)13-4-2-3-5-15(13)18/h2-5,10-12,14H,6-9H2,1H3,(H2,19,20,21,22)/t10-,11+,12+,14+/m1/s1
InChIKeyJSWMEEHWSIHRNC-UHXUPSOCSA-N
XLogP3.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.77
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-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-chlorobenzamide
CID 4834741
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 98292307
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-iodobenzamide
CID 98288356
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylthiourea
CID 98393045
phenyl N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98080564
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 129376930
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide (CID 98290832) is N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide is C[C@@H](NC(=S)NC(=O)c1ccccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide?
The InChIKey is JSWMEEHWSIHRNC-UHXUPSOCSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-10(14-9-11-6-7-12(14)8-11)19-17(22)20-16(21)13-4-2-3-5-15(13)18/h2-5,10-12,14H,6-9H2,1H3,(H2,19,20,21,22)/t10-,11+,12+,14+/m1/s1.
What are the key properties of N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide?
N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide has a molecular weight of 336.89 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamothioyl]-2-chlorobenzamide is sourced from PubChem (CID 98290832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).