2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide

C16H19BrN2OS — CID 107789958

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide
SMILESNC(=S)c1ccc(NC(=O)CC2CC3CCC2C3)c(Br)c1
InChIInChI=1S/C16H19BrN2OS/c17-13-7-11(16(18)21)3-4-14(13)19-15(20)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H2,18,21)(H,19,20)
InChIKeyYDTLBWOFYIRXGY-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.85
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide

2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide (PubChem CID 107789958) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide
PubChem CID107789958
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide
SMILESNC(=S)c1ccc(NC(=O)CC2CC3CCC2C3)c(Br)c1
InChIInChI=1S/C16H19BrN2OS/c17-13-7-11(16(18)21)3-4-14(13)19-15(20)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H2,18,21)(H,19,20)
InChIKeyYDTLBWOFYIRXGY-UHFFFAOYSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 11918994
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
CID 107812584
2-[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]benzamide
CID 98435271
4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
CID 60825331
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
5-amino-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoic acid
CID 63115747
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-bromobenzenecarbothioamide
CID 82804908
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 7769996
N-(2-amino-5-fluorophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 63256940
[2-(2-bromoanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556753
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide (CID 107789958) is 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide is NC(=S)c1ccc(NC(=O)CC2CC3CCC2C3)c(Br)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide?
The InChIKey is YDTLBWOFYIRXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c17-13-7-11(16(18)21)3-4-14(13)19-15(20)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H2,18,21)(H,19,20).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide?
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide has a molecular weight of 367.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide is sourced from PubChem (CID 107789958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).