[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate

C31H25N5O3S2 — CID 73450907

IUPAC[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate
SMILESCc1ccc(C)c(S(=O)(=O)N=C2C=C(SC(=NNc3ccccc3)/N=N\c3ccccc3)C(=O)c3ccccc32)c1
InChIInChI=1S/C31H25N5O3S2/c1-21-17-18-22(2)29(19-21)41(38,39)36-27-20-28(30(37)26-16-10-9-15-25(26)27)40-31(34-32-23-11-5-3-6-12-23)35-33-24-13-7-4-8-14-24/h3-20,32H,1-2H3/b34-31?,35-33-,36-27?
InChIKeyDAAMLGHWDYQWNG-ZFLYRGRASA-N
MW579.71 g/mol
LogP7.46
Rot. Bonds6

About [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate

[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate (PubChem CID 73450907) has the molecular formula C31H25N5O3S2 and a molecular weight of 579.71 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate
PubChem CID73450907
Molecular FormulaC31H25N5O3S2
Molecular Weight579.71 g/mol
Exact Mass579.14
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate
SMILESCc1ccc(C)c(S(=O)(=O)N=C2C=C(SC(=NNc3ccccc3)/N=N\c3ccccc3)C(=O)c3ccccc32)c1
InChIInChI=1S/C31H25N5O3S2/c1-21-17-18-22(2)29(19-21)41(38,39)36-27-20-28(30(37)26-16-10-9-15-25(26)27)40-31(34-32-23-11-5-3-6-12-23)35-33-24-13-7-4-8-14-24/h3-20,32H,1-2H3/b34-31?,35-33-,36-27?
InChIKeyDAAMLGHWDYQWNG-ZFLYRGRASA-N
XLogP7.46
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate 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-[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768795
3-[[(4Z)-4-(2,4-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid
CID 5450096
2-[(4Z)-4-(4-methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]sulfanylacetic acid
CID 6768784
N-(3-benzylsulfanyl-4-oxonaphthalen-1-ylidene)-4-methylbenzenesulfonamide
CID 40862364
bis(N'-anilino-N-phenyliminocarbamimidothioate);mercury(2+)
CID 5489934
2,4,6-trimethyl-N-[4-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-ylidene]benzenesulfonamide
CID 4850882
4-[(Z)-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]amino]sulfonylbenzoic acid
CID 6768805
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
(NZ)-N-[3-(4-methylanilino)-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
CID 6032979
4-(2,5-dimethylphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 6466224
4-methyl-N-[3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-ylidene]benzenesulfonamide
CID 561333
(3R)-N-benzhydryl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780299

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate (CID 73450907) is [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate is Cc1ccc(C)c(S(=O)(=O)N=C2C=C(SC(=NNc3ccccc3)/N=N\c3ccccc3)C(=O)c3ccccc32)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate?
The InChIKey is DAAMLGHWDYQWNG-ZFLYRGRASA-N. The full InChI is InChI=1S/C31H25N5O3S2/c1-21-17-18-22(2)29(19-21)41(38,39)36-27-20-28(30(37)26-16-10-9-15-25(26)27)40-31(34-32-23-11-5-3-6-12-23)35-33-24-13-7-4-8-14-24/h3-20,32H,1-2H3/b34-31?,35-33-,36-27?.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate?
[4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate has a molecular weight of 579.71 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylimino-1-oxonaphthalen-2-yl] N'-anilino-N-phenyliminocarbamimidothioate is sourced from PubChem (CID 73450907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).