4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide

C16H21N3OS — CID 11917380

IUPAC4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H21N3OS/c1-17-15(20)11-4-6-13(7-5-11)18-16(21)19-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3,(H,17,20)(H2,18,19,21)/t10-,12+,14+/m0/s1
InChIKeyRBZKMMAMZZHVKG-ZKYQVNSYSA-N
MW303.43 g/mol
LogP2.52
Rot. Bonds3

About 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide

4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide (PubChem CID 11917380) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
PubChem CID11917380
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H21N3OS/c1-17-15(20)11-4-6-13(7-5-11)18-16(21)19-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3,(H,17,20)(H2,18,19,21)/t10-,12+,14+/m0/s1
InChIKeyRBZKMMAMZZHVKG-ZKYQVNSYSA-N
XLogP2.52
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide?
The IUPAC name of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide (CID 11917380) is 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide?
The InChIKey is RBZKMMAMZZHVKG-ZKYQVNSYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-17-15(20)11-4-6-13(7-5-11)18-16(21)19-14-9-10-2-3-12(14)8-10/h4-7,10,12,14H,2-3,8-9H2,1H3,(H,17,20)(H2,18,19,21)/t10-,12+,14+/m0/s1.
What are the key properties of 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide?
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide has a molecular weight of 303.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 11917380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).