1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea

C27H23N5O2S2 — CID 4023336

IUPAC1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea
SMILESO=S(=O)(N=C(NC(=S)N=C(Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N5O2S2/c33-36(34,24-19-11-4-12-20-24)32-25(21-13-5-1-6-14-21)30-27(35)31-26(28-22-15-7-2-8-16-22)29-23-17-9-3-10-18-23/h1-20H,(H3,28,29,30,31,32,35)
InChIKeyFDBMNDATSNOGCW-UHFFFAOYSA-N
MW513.65 g/mol
LogP5.28
Rot. Bonds5

About 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea

1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea (PubChem CID 4023336) has the molecular formula C27H23N5O2S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea.

Molecular Properties

Compound Name1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea
PubChem CID4023336
Molecular FormulaC27H23N5O2S2
Molecular Weight513.65 g/mol
Exact Mass513.13
IUPAC Name1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea
SMILESO=S(=O)(N=C(NC(=S)N=C(Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23N5O2S2/c33-36(34,24-19-11-4-12-20-24)32-25(21-13-5-1-6-14-21)30-27(35)31-26(28-22-15-7-2-8-16-22)29-23-17-9-3-10-18-23/h1-20H,(H3,28,29,30,31,32,35)
InChIKeyFDBMNDATSNOGCW-UHFFFAOYSA-N
XLogP5.28
TPSA94.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
CID 2303517
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503
N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
1-[anilino(phenyl)methylidene]-3-phenylthiourea
CID 2853502
2-[[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]amino]benzoic acid
CID 66787006
N'-(4-chlorophenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 2950669
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
methyl N'-(benzenesulfonyl)-N-phenylcarbamimidothioate
CID 56625383
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513

Frequently Asked Questions

What is the IUPAC name of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea?
The IUPAC name of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea (CID 4023336) is 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea.
What is the SMILES notation for 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea?
The canonical SMILES for 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea is O=S(=O)(N=C(NC(=S)N=C(Nc1ccccc1)Nc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea?
The InChIKey is FDBMNDATSNOGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S2/c33-36(34,24-19-11-4-12-20-24)32-25(21-13-5-1-6-14-21)30-27(35)31-26(28-22-15-7-2-8-16-22)29-23-17-9-3-10-18-23/h1-20H,(H3,28,29,30,31,32,35).
What are the key properties of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea?
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea has a molecular weight of 513.65 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea is sourced from PubChem (CID 4023336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).