N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide

C25H21N3O3S — CID 19189102

IUPACN-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N3O3S/c29-21(15-16-28-23(30)19-13-7-8-14-20(19)24(28)31)26-25(32)27-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H2,26,27,29,32)
InChIKeyCBGTYDHRACLZEZ-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.45
Rot. Bonds6

About N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide

N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19189102) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19189102
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21N3O3S/c29-21(15-16-28-23(30)19-13-7-8-14-20(19)24(28)31)26-25(32)27-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H2,26,27,29,32)
InChIKeyCBGTYDHRACLZEZ-UHFFFAOYSA-N
XLogP3.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide 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

3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide
CID 19189100
N-(benzhydrylcarbamoyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23993693
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
3-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55583655
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8936932
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
4-(1,3-dioxoisoindol-2-yl)-N-(1-phenylbutyl)butanamide
CID 17477366

Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 19189102) is N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is CBGTYDHRACLZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-21(15-16-28-23(30)19-13-7-8-14-20(19)24(28)31)26-25(32)27-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H2,26,27,29,32).
What are the key properties of N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 443.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19189102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).