1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea

C26H20Cl2N4S4 — CID 122194388

IUPAC1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H20Cl2N4S4/c27-17-9-13-19(14-10-17)29-25(33)31-21-5-1-3-7-23(21)35-36-24-8-4-2-6-22(24)32-26(34)30-20-15-11-18(28)12-16-20/h1-16H,(H2,29,31,33)(H2,30,32,34)
InChIKeyGNLNPWONIBXOAE-UHFFFAOYSA-N
MW587.65 g/mol
LogP9.41
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea

1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea (PubChem CID 122194388) has the molecular formula C26H20Cl2N4S4 and a molecular weight of 587.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
PubChem CID122194388
Molecular FormulaC26H20Cl2N4S4
Molecular Weight587.65 g/mol
Exact Mass585.99
IUPAC Name1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H20Cl2N4S4/c27-17-9-13-19(14-10-17)29-25(33)31-21-5-1-3-7-23(21)35-36-24-8-4-2-6-22(24)32-26(34)30-20-15-11-18(28)12-16-20/h1-16H,(H2,29,31,33)(H2,30,32,34)
InChIKeyGNLNPWONIBXOAE-UHFFFAOYSA-N
XLogP9.41
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 59.41
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-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea (CID 122194388) is 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea is S=C(Nc1ccc(Cl)cc1)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The InChIKey is GNLNPWONIBXOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4S4/c27-17-9-13-19(14-10-17)29-25(33)31-21-5-1-3-7-23(21)35-36-24-8-4-2-6-22(24)32-26(34)30-20-15-11-18(28)12-16-20/h1-16H,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea has a molecular weight of 587.65 g/mol, XLogP of 9.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[[2-[(4-chlorophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea is sourced from PubChem (CID 122194388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).