1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea

C40H30N6S2 — CID 3076110

IUPAC1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(NC(=S)Nc3ccccc3)cc1/C(c1ccccc1)=N\2
InChIInChI=1S/C40H30N6S2/c47-39(41-29-17-9-3-10-18-29)43-31-21-23-35-33(25-31)37(27-13-5-1-6-14-27)45-36-24-22-32(44-40(48)42-30-19-11-4-12-20-30)26-34(36)38(46-35)28-15-7-2-8-16-28/h1-26H,(H2,41,43,47)(H2,42,44,48)/b37-33-,38-34-,45-36-,45-37-,46-35-,46-38-
InChIKeyBINYCZRDWZYYTO-JPWRMZJDSA-N
MW658.86 g/mol
LogP9.96
Rot. Bonds6

About 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea

1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea (PubChem CID 3076110) has the molecular formula C40H30N6S2 and a molecular weight of 658.86 g/mol. Its IUPAC name is 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea
PubChem CID3076110
Molecular FormulaC40H30N6S2
Molecular Weight658.86 g/mol
Exact Mass658.20
IUPAC Name1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(NC(=S)Nc3ccccc3)cc1/C(c1ccccc1)=N\2
InChIInChI=1S/C40H30N6S2/c47-39(41-29-17-9-3-10-18-29)43-31-21-23-35-33(25-31)37(27-13-5-1-6-14-27)45-36-24-22-32(44-40(48)42-30-19-11-4-12-20-30)26-34(36)38(46-35)28-15-7-2-8-16-28/h1-26H,(H2,41,43,47)(H2,42,44,48)/b37-33-,38-34-,45-36-,45-37-,46-35-,46-38-
InChIKeyBINYCZRDWZYYTO-JPWRMZJDSA-N
XLogP9.96
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.86
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea?
The IUPAC name of 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea (CID 3076110) is 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea?
The canonical SMILES for 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(NC(=S)Nc3ccccc3)cc1/C(c1ccccc1)=N\2.
What is the InChIKey of 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea?
The InChIKey is BINYCZRDWZYYTO-JPWRMZJDSA-N. The full InChI is InChI=1S/C40H30N6S2/c47-39(41-29-17-9-3-10-18-29)43-31-21-23-35-33(25-31)37(27-13-5-1-6-14-27)45-36-24-22-32(44-40(48)42-30-19-11-4-12-20-30)26-34(36)38(46-35)28-15-7-2-8-16-28/h1-26H,(H2,41,43,47)(H2,42,44,48)/b37-33-,38-34-,45-36-,45-37-,46-35-,46-38-.
What are the key properties of 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea?
1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea has a molecular weight of 658.86 g/mol, XLogP of 9.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,12-diphenyl-2-(phenylcarbamothioylamino)benzo[c][1,5]benzodiazocin-8-yl]-3-phenylthiourea is sourced from PubChem (CID 3076110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).