1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea

C28H26N4S4 — CID 122194000

IUPAC1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C28H26N4S4/c1-19-9-7-11-21(17-19)29-27(33)31-23-13-3-5-15-25(23)35-36-26-16-6-4-14-24(26)32-28(34)30-22-12-8-10-20(2)18-22/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyIANUKFIYWJQRJO-UHFFFAOYSA-N
MW546.81 g/mol
LogP8.72
Rot. Bonds7

About 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea

1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea (PubChem CID 122194000) has the molecular formula C28H26N4S4 and a molecular weight of 546.81 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
PubChem CID122194000
Molecular FormulaC28H26N4S4
Molecular Weight546.81 g/mol
Exact Mass546.10
IUPAC Name1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C28H26N4S4/c1-19-9-7-11-21(17-19)29-27(33)31-23-13-3-5-15-25(23)35-36-26-16-6-4-14-24(26)32-28(34)30-22-12-8-10-20(2)18-22/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyIANUKFIYWJQRJO-UHFFFAOYSA-N
XLogP8.72
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea (CID 122194000) is 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea is Cc1cccc(NC(=S)Nc2ccccc2SSc2ccccc2NC(=S)Nc2cccc(C)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The InChIKey is IANUKFIYWJQRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4S4/c1-19-9-7-11-21(17-19)29-27(33)31-23-13-3-5-15-25(23)35-36-26-16-6-4-14-24(26)32-28(34)30-22-12-8-10-20(2)18-22/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea has a molecular weight of 546.81 g/mol, XLogP of 8.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[2-[[2-[(3-methylphenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea is sourced from PubChem (CID 122194000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).