1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea

C26H22N4O2S3 — CID 4126128

IUPAC1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
SMILESO=S(=O)(c1cccc(NC(=S)Nc2ccccc2)c1)c1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C26H22N4O2S3/c31-35(32,23-15-7-13-21(17-23)29-25(33)27-19-9-3-1-4-10-19)24-16-8-14-22(18-24)30-26(34)28-20-11-5-2-6-12-20/h1-18H,(H2,27,29,33)(H2,28,30,34)
InChIKeyNAMJLVYGBVOLEY-UHFFFAOYSA-N
MW518.69 g/mol
LogP6.14
Rot. Bonds6

About 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea

1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea (PubChem CID 4126128) has the molecular formula C26H22N4O2S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
PubChem CID4126128
Molecular FormulaC26H22N4O2S3
Molecular Weight518.69 g/mol
Exact Mass518.09
IUPAC Name1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea
SMILESO=S(=O)(c1cccc(NC(=S)Nc2ccccc2)c1)c1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C26H22N4O2S3/c31-35(32,23-15-7-13-21(17-23)29-25(33)27-19-9-3-1-4-10-19)24-16-8-14-22(18-24)30-26(34)28-20-11-5-2-6-12-20/h1-18H,(H2,27,29,33)(H2,28,30,34)
InChIKeyNAMJLVYGBVOLEY-UHFFFAOYSA-N
XLogP6.14
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzenesulfonyl)phenyl]acetamide;molecular hydrogen
CID 142001104
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea
CID 139878364
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
1-(benzenesulfonamido)-3-(3-fluorophenyl)thiourea
CID 134097502
2-phenyl-N-[3-(phenylcarbamothioylamino)phenyl]acetamide
CID 17235513
1-[4-(difluoromethoxy)phenyl]-3-(3-sulfamoylphenyl)thiourea
CID 4969282
1-cyclohexyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075987

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea?
The IUPAC name of 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea (CID 4126128) is 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea is O=S(=O)(c1cccc(NC(=S)Nc2ccccc2)c1)c1cccc(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea?
The InChIKey is NAMJLVYGBVOLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S3/c31-35(32,23-15-7-13-21(17-23)29-25(33)27-19-9-3-1-4-10-19)24-16-8-14-22(18-24)30-26(34)28-20-11-5-2-6-12-20/h1-18H,(H2,27,29,33)(H2,28,30,34).
What are the key properties of 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea?
1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea has a molecular weight of 518.69 g/mol, XLogP of 6.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-[3-(phenylcarbamothioylamino)phenyl]sulfonylphenyl]thiourea is sourced from PubChem (CID 4126128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).