1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea

C22H21N3O2S2 — CID 6510336

IUPAC1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea
SMILESCc1ccc(/C(=N\CS(=O)(=O)c2ccccc2)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H21N3O2S2/c1-17-12-14-18(15-13-17)21(25-22(28)24-19-8-4-2-5-9-19)23-16-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H2,23,24,25,28)
InChIKeyCODJWUDUSBKLMS-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.16
Rot. Bonds5

About 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea

1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea (PubChem CID 6510336) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea
PubChem CID6510336
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea
SMILESCc1ccc(/C(=N\CS(=O)(=O)c2ccccc2)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H21N3O2S2/c1-17-12-14-18(15-13-17)21(25-22(28)24-19-8-4-2-5-9-19)23-16-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H2,23,24,25,28)
InChIKeyCODJWUDUSBKLMS-UHFFFAOYSA-N
XLogP4.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate
CID 6377146
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
CID 2134316
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
CID 2303517
4-methyl-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5191397
1-[[4-[(E)-benzenesulfonylmethyliminomethyl]phenyl]methyl]-3-phenylthiourea
CID 20843004
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
CID 4126128
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
N-[3-[(4-methylphenyl)carbamothioylamino]phenyl]acetamide
CID 19678459
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea?
The IUPAC name of 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea (CID 6510336) is 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea is Cc1ccc(/C(=N\CS(=O)(=O)c2ccccc2)NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea?
The InChIKey is CODJWUDUSBKLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-17-12-14-18(15-13-17)21(25-22(28)24-19-8-4-2-5-9-19)23-16-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea?
1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea has a molecular weight of 423.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea is sourced from PubChem (CID 6510336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).