N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide

C22H21N3O3S — CID 88968404

IUPACN-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide
SMILESO=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(N(O)O)cc1
InChIInChI=1S/C22H21N3O3S/c26-21(19-11-13-20(14-12-19)25(27)28)23-22(29)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,27-28H,15-16H2,(H,23,26,29)
InChIKeyRAJPNHOWZRERCU-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.99
Rot. Bonds6

About N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide

N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide (PubChem CID 88968404) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide.

Molecular Properties

Compound NameN-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide
PubChem CID88968404
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide
SMILESO=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(N(O)O)cc1
InChIInChI=1S/C22H21N3O3S/c26-21(19-11-13-20(14-12-19)25(27)28)23-22(29)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,27-28H,15-16H2,(H,23,26,29)
InChIKeyRAJPNHOWZRERCU-UHFFFAOYSA-N
XLogP3.99
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide 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

N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
N-(dibenzylcarbamothioyl)-3-nitrobenzamide
CID 2295529
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide
CID 87073657
N-[2-[benzoylcarbamothioyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]carbamothioyl]benzamide
CID 25146546
ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937286
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
CID 54789765
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
CID 54791471

Frequently Asked Questions

What is the IUPAC name of N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide?
The IUPAC name of N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide (CID 88968404) is N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide.
What is the SMILES notation for N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide?
The canonical SMILES for N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide is O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(N(O)O)cc1.
What is the InChIKey of N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide?
The InChIKey is RAJPNHOWZRERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c26-21(19-11-13-20(14-12-19)25(27)28)23-22(29)24(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,27-28H,15-16H2,(H,23,26,29).
What are the key properties of N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide?
N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide is sourced from PubChem (CID 88968404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).