[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea

C8H8N2OS — CID 88832427

IUPAC[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea
SMILESNC(=S)NC1=CC=CCC1=C=O
InChIInChI=1S/C8H8N2OS/c9-8(12)10-7-4-2-1-3-6(7)5-11/h1-2,4H,3H2,(H3,9,10,12)
InChIKeySGENNBVADLRHSW-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.42
Rot. Bonds1

About [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea

[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea (PubChem CID 88832427) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea.

Molecular Properties

Compound Name[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea
PubChem CID88832427
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea
SMILESNC(=S)NC1=CC=CCC1=C=O
InChIInChI=1S/C8H8N2OS/c9-8(12)10-7-4-2-1-3-6(7)5-11/h1-2,4H,3H2,(H3,9,10,12)
InChIKeySGENNBVADLRHSW-UHFFFAOYSA-N
XLogP0.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea?
The IUPAC name of [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea (CID 88832427) is [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea.
What is the SMILES notation for [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea?
The canonical SMILES for [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea is NC(=S)NC1=CC=CCC1=C=O.
What is the InChIKey of [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea?
The InChIKey is SGENNBVADLRHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c9-8(12)10-7-4-2-1-3-6(7)5-11/h1-2,4H,3H2,(H3,9,10,12).
What are the key properties of [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea?
[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea has a molecular weight of 180.23 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]thiourea is sourced from PubChem (CID 88832427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).