1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea

C13H11N3S6 — CID 6618631

IUPAC1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea
SMILESS=C(NN=C1CSc2sc(=S)sc2SC1)Nc1ccccc1
InChIInChI=1S/C13H11N3S6/c17-12(14-8-4-2-1-3-5-8)16-15-9-6-19-10-11(20-7-9)22-13(18)21-10/h1-5H,6-7H2,(H2,14,16,17)
InChIKeyZVGYLFJGUNVASP-UHFFFAOYSA-N
MW401.65 g/mol
LogP5.08
Rot. Bonds2

About 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea

1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea (PubChem CID 6618631) has the molecular formula C13H11N3S6 and a molecular weight of 401.65 g/mol. Its IUPAC name is 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea
PubChem CID6618631
Molecular FormulaC13H11N3S6
Molecular Weight401.65 g/mol
Exact Mass400.93
IUPAC Name1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea
SMILESS=C(NN=C1CSc2sc(=S)sc2SC1)Nc1ccccc1
InChIInChI=1S/C13H11N3S6/c17-12(14-8-4-2-1-3-5-8)16-15-9-6-19-10-11(20-7-9)22-13(18)21-10/h1-5H,6-7H2,(H2,14,16,17)
InChIKeyZVGYLFJGUNVASP-UHFFFAOYSA-N
XLogP5.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea?
The IUPAC name of 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea (CID 6618631) is 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea?
The canonical SMILES for 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea is S=C(NN=C1CSc2sc(=S)sc2SC1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea?
The InChIKey is ZVGYLFJGUNVASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S6/c17-12(14-8-4-2-1-3-5-8)16-15-9-6-19-10-11(20-7-9)22-13(18)21-10/h1-5H,6-7H2,(H2,14,16,17).
What are the key properties of 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea?
1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea has a molecular weight of 401.65 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-ylidene)amino]thiourea is sourced from PubChem (CID 6618631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).