1-(cyclooctatetraenyl)-3-methylthiourea

C10H12N2S — CID 145414644

IUPAC1-(cyclooctatetraenyl)-3-methylthiourea
SMILESCNC(=S)NC1=C/C=C\C=C/C=C\1
InChIInChI=1S/C10H12N2S/c1-11-10(13)12-9-7-5-3-2-4-6-8-9/h2-8H,1H3,(H2,11,12,13)/b3-2-,4-2-,5-3-,6-4-,7-5-,8-6-,9-7+,9-8+
InChIKeySIRTVWKDBVCRJO-HAVGISGISA-N
MW192.29 g/mol
LogP1.65
Rot. Bonds1

About 1-(cyclooctatetraenyl)-3-methylthiourea

1-(cyclooctatetraenyl)-3-methylthiourea (PubChem CID 145414644) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 1-(cyclooctatetraenyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(cyclooctatetraenyl)-3-methylthiourea
PubChem CID145414644
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name1-(cyclooctatetraenyl)-3-methylthiourea
SMILESCNC(=S)NC1=C/C=C\C=C/C=C\1
InChIInChI=1S/C10H12N2S/c1-11-10(13)12-9-7-5-3-2-4-6-8-9/h2-8H,1H3,(H2,11,12,13)/b3-2-,4-2-,5-3-,6-4-,7-5-,8-6-,9-7+,9-8+
InChIKeySIRTVWKDBVCRJO-HAVGISGISA-N
XLogP1.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclooctatetraenyl)-3-methylthiourea?
The IUPAC name of 1-(cyclooctatetraenyl)-3-methylthiourea (CID 145414644) is 1-(cyclooctatetraenyl)-3-methylthiourea.
What is the SMILES notation for 1-(cyclooctatetraenyl)-3-methylthiourea?
The canonical SMILES for 1-(cyclooctatetraenyl)-3-methylthiourea is CNC(=S)NC1=C/C=C\C=C/C=C\1.
What is the InChIKey of 1-(cyclooctatetraenyl)-3-methylthiourea?
The InChIKey is SIRTVWKDBVCRJO-HAVGISGISA-N. The full InChI is InChI=1S/C10H12N2S/c1-11-10(13)12-9-7-5-3-2-4-6-8-9/h2-8H,1H3,(H2,11,12,13)/b3-2-,4-2-,5-3-,6-4-,7-5-,8-6-,9-7+,9-8+.
What are the key properties of 1-(cyclooctatetraenyl)-3-methylthiourea?
1-(cyclooctatetraenyl)-3-methylthiourea has a molecular weight of 192.29 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctatetraenyl)-3-methylthiourea is sourced from PubChem (CID 145414644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).