N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

C30H23N3O3S2 — CID 19712664

IUPACN-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H23N3O3S2/c1-18(38-21-16-14-20(15-17-21)32-30(37)31-19-8-3-2-4-9-19)29(36)33-25-13-7-12-24-26(25)28(35)23-11-6-5-10-22(23)27(24)34/h2-18H,1H3,(H,33,36)(H2,31,32,37)
InChIKeyYFJNCAJLMUWGQA-UHFFFAOYSA-N
MW537.67 g/mol
LogP6.39
Rot. Bonds6

About N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide

N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (PubChem CID 19712664) has the molecular formula C30H23N3O3S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
PubChem CID19712664
Molecular FormulaC30H23N3O3S2
Molecular Weight537.67 g/mol
Exact Mass537.12
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H23N3O3S2/c1-18(38-21-16-14-20(15-17-21)32-30(37)31-19-8-3-2-4-9-19)29(36)33-25-13-7-12-24-26(25)28(35)23-11-6-5-10-22(23)27(24)34/h2-18H,1H3,(H,33,36)(H2,31,32,37)
InChIKeyYFJNCAJLMUWGQA-UHFFFAOYSA-N
XLogP6.39
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide 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-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 21167466
N-(9,10-dioxoanthracen-1-yl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 21169945
2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170731
N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715170
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 19298827
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715398
N-[3-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913147
N-[(Z)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19714885
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712373
4-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785130

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide (CID 19712664) is N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is CC(Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
The InChIKey is YFJNCAJLMUWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O3S2/c1-18(38-21-16-14-20(15-17-21)32-30(37)31-19-8-3-2-4-9-19)29(36)33-25-13-7-12-24-26(25)28(35)23-11-6-5-10-22(23)27(24)34/h2-18H,1H3,(H,33,36)(H2,31,32,37).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide?
N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide has a molecular weight of 537.67 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide is sourced from PubChem (CID 19712664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).