benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium

C24H24N3O4S2+ — CID 2134316

IUPACbenzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
SMILESCOC(=O)c1ccc(NC(=S)NC(=[NH+]CS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N3O4S2/c1-17-8-10-18(11-9-17)22(25-16-33(29,30)21-6-4-3-5-7-21)27-24(32)26-20-14-12-19(13-15-20)23(28)31-2/h3-15H,16H2,1-2H3,(H2,25,26,27,32)/p+1
InChIKeyKRDBIWNSGPOWKS-UHFFFAOYSA-O
MW482.61 g/mol
LogP2.03
Rot. Bonds6

About benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium

benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium (PubChem CID 2134316) has the molecular formula C24H24N3O4S2+ and a molecular weight of 482.61 g/mol. Its IUPAC name is benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium.

Molecular Properties

Compound Namebenzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
PubChem CID2134316
Molecular FormulaC24H24N3O4S2+
Molecular Weight482.61 g/mol
Exact Mass482.12
IUPAC Namebenzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
SMILESCOC(=O)c1ccc(NC(=S)NC(=[NH+]CS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23N3O4S2/c1-17-8-10-18(11-9-17)22(25-16-33(29,30)21-6-4-3-5-7-21)27-24(32)26-20-14-12-19(13-15-20)23(28)31-2/h3-15H,16H2,1-2H3,(H2,25,26,27,32)/p+1
InChIKeyKRDBIWNSGPOWKS-UHFFFAOYSA-O
XLogP2.03
TPSA98.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium with MolForge

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Related Compounds

benzyl-[[(4-methoxyphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
CID 6347354
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate
CID 6377146
1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea
CID 6510336
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4191885

Frequently Asked Questions

What is the IUPAC name of benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
The IUPAC name of benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium (CID 2134316) is benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium.
What is the SMILES notation for benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
The canonical SMILES for benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium is COC(=O)c1ccc(NC(=S)NC(=[NH+]CS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
The InChIKey is KRDBIWNSGPOWKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O4S2/c1-17-8-10-18(11-9-17)22(25-16-33(29,30)21-6-4-3-5-7-21)27-24(32)26-20-14-12-19(13-15-20)23(28)31-2/h3-15H,16H2,1-2H3,(H2,25,26,27,32)/p+1.
What are the key properties of benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium?
benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium has a molecular weight of 482.61 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium is sourced from PubChem (CID 2134316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).