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

C26H20Br2N4S4 — CID 122194386

IUPAC1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
SMILESS=C(Nc1ccccc1Br)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1Br
InChIInChI=1S/C26H20Br2N4S4/c27-17-9-1-3-11-19(17)29-25(33)31-21-13-5-7-15-23(21)35-36-24-16-8-6-14-22(24)32-26(34)30-20-12-4-2-10-18(20)28/h1-16H,(H2,29,31,33)(H2,30,32,34)
InChIKeyNACYRCNWZKMJEI-UHFFFAOYSA-N
MW676.55 g/mol
LogP9.63
Rot. Bonds7

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

1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea (PubChem CID 122194386) has the molecular formula C26H20Br2N4S4 and a molecular weight of 676.55 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
PubChem CID122194386
Molecular FormulaC26H20Br2N4S4
Molecular Weight676.55 g/mol
Exact Mass673.89
IUPAC Name1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
SMILESS=C(Nc1ccccc1Br)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1Br
InChIInChI=1S/C26H20Br2N4S4/c27-17-9-1-3-11-19(17)29-25(33)31-21-13-5-7-15-23(21)35-36-24-16-8-6-14-22(24)32-26(34)30-20-12-4-2-10-18(20)28/h1-16H,(H2,29,31,33)(H2,30,32,34)
InChIKeyNACYRCNWZKMJEI-UHFFFAOYSA-N
XLogP9.63
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.55
LogP ≤ 59.63
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea (CID 122194386) is 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea is S=C(Nc1ccccc1Br)Nc1ccccc1SSc1ccccc1NC(=S)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
The InChIKey is NACYRCNWZKMJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2N4S4/c27-17-9-1-3-11-19(17)29-25(33)31-21-13-5-7-15-23(21)35-36-24-16-8-6-14-22(24)32-26(34)30-20-12-4-2-10-18(20)28/h1-16H,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea?
1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea has a molecular weight of 676.55 g/mol, XLogP of 9.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea is sourced from PubChem (CID 122194386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).