1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea

C20H16ClN3O2S2 — CID 2303517

IUPAC1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
SMILESO=S(=O)(N=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClN3O2S2/c21-16-11-13-17(14-12-16)22-20(27)23-19(15-7-3-1-4-8-15)24-28(25,26)18-9-5-2-6-10-18/h1-14H,(H2,22,23,24,27)
InChIKeyJGFWUUNRFQPDKF-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.46
Rot. Bonds4

About 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea

1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea (PubChem CID 2303517) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
PubChem CID2303517
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC Name1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
SMILESO=S(=O)(N=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16ClN3O2S2/c21-16-11-13-17(14-12-16)22-20(27)23-19(15-7-3-1-4-8-15)24-28(25,26)18-9-5-2-6-10-18/h1-14H,(H2,22,23,24,27)
InChIKeyJGFWUUNRFQPDKF-UHFFFAOYSA-N
XLogP4.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.46
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

N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
1-(4-bromophenyl)-3-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]thiourea
CID 2873060
N'-(4-chlorophenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 2950669
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(dianilinomethylidene)thiourea
CID 4023336
N'-(4-chlorophenyl)sulfonyl-N-(3-hydroxyphenyl)benzenecarboximidamide
CID 4543922
N'-(benzenesulfonyl)-N-(4-iodophenyl)benzenecarboximidamide
CID 4704503
2-chloro-N'-(4-chlorophenyl)sulfonyl-N-phenylbenzenecarboximidamide
CID 3445259
methyl N'-(benzenesulfonyl)-N-(4-chlorophenyl)carbamimidothioate
CID 10712227
N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
N'-(4-chlorophenyl)sulfonyl-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzenecarboximidamide
CID 34071723
N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177

Frequently Asked Questions

What is the IUPAC name of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea (CID 2303517) is 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea is O=S(=O)(N=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is JGFWUUNRFQPDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c21-16-11-13-17(14-12-16)22-20(27)23-19(15-7-3-1-4-8-15)24-28(25,26)18-9-5-2-6-10-18/h1-14H,(H2,22,23,24,27).
What are the key properties of 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea?
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 429.95 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 2303517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).