1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea

C21H18BrN3O2S2 — CID 2873060

IUPAC1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
SMILESCc1ccc(S(=O)(=O)N=C(NC(=S)Nc2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H18BrN3O2S2/c1-15-7-13-19(14-8-15)29(26,27)25-20(16-5-3-2-4-6-16)24-21(28)23-18-11-9-17(22)10-12-18/h2-14H,1H3,(H2,23,24,25,28)
InChIKeyRIUSOPVPZCHCLM-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.88
Rot. Bonds4

About 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea

1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea (PubChem CID 2873060) has the molecular formula C21H18BrN3O2S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
PubChem CID2873060
Molecular FormulaC21H18BrN3O2S2
Molecular Weight488.43 g/mol
Exact Mass487.00
IUPAC Name1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
SMILESCc1ccc(S(=O)(=O)N=C(NC(=S)Nc2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H18BrN3O2S2/c1-15-7-13-19(14-8-15)29(26,27)25-20(16-5-3-2-4-6-16)24-21(28)23-18-11-9-17(22)10-12-18/h2-14H,1H3,(H2,23,24,25,28)
InChIKeyRIUSOPVPZCHCLM-UHFFFAOYSA-N
XLogP4.88
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
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'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513
N-(3-acetylphenyl)-N'-(4-bromophenyl)sulfonylbenzenecarboximidamide
CID 5047314
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
CID 15517229
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
2-methyl-N'-(4-methylphenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 4030330
1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea
CID 6510336
N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 34071712
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea
CID 4023336
N'-(4-bromophenyl)sulfonyl-N-(2-iodophenyl)benzenecarboximidamide
CID 46368553
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea (CID 2873060) is 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea is Cc1ccc(S(=O)(=O)N=C(NC(=S)Nc2ccc(Br)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea?
The InChIKey is RIUSOPVPZCHCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S2/c1-15-7-13-19(14-8-15)29(26,27)25-20(16-5-3-2-4-6-16)24-21(28)23-18-11-9-17(22)10-12-18/h2-14H,1H3,(H2,23,24,25,28).
What are the key properties of 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea?
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea has a molecular weight of 488.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea is sourced from PubChem (CID 2873060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).