cyclohepta-1,4,6-trien-1-ylthiourea

C8H10N2S — CID 123833142

IUPACcyclohepta-1,4,6-trien-1-ylthiourea
SMILESNC(=S)NC1=CCC=CC=C1
InChIInChI=1S/C8H10N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h1-3,5-6H,4H2,(H3,9,10,11)
InChIKeyRGPTTWKDGMYFRD-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.22
Rot. Bonds1

About cyclohepta-1,4,6-trien-1-ylthiourea

cyclohepta-1,4,6-trien-1-ylthiourea (PubChem CID 123833142) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is cyclohepta-1,4,6-trien-1-ylthiourea.

Molecular Properties

Compound Namecyclohepta-1,4,6-trien-1-ylthiourea
PubChem CID123833142
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Namecyclohepta-1,4,6-trien-1-ylthiourea
SMILESNC(=S)NC1=CCC=CC=C1
InChIInChI=1S/C8H10N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h1-3,5-6H,4H2,(H3,9,10,11)
InChIKeyRGPTTWKDGMYFRD-UHFFFAOYSA-N
XLogP1.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,8-dihydro-1H-cyclohepta[d]imidazole-2-thione
CID 54158814
(3-Methylidenecyclohexa-1,5-dien-1-yl)thiourea
CID 57160471
[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiourea
CID 89375998
Cyclohexa-1,3-dien-1-ylthiourea
CID 90399668
(2-Ethylcyclohepta-1,4,6-trien-1-yl)thiourea
CID 123751591
Cyclooctatetraenylthiourea
CID 123937209
[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
CID 126561208
4-ethyl-5-[(Z)-prop-1-enyl]-1,3-dihydroimidazole-2-thione
CID 135294693
[(2E,4Z)-hepta-2,4-dien-3-yl]thiourea
CID 138511684
4-[(Z)-but-1-enyl]-5-methyl-1,3-dihydroimidazole-2-thione
CID 142221792
6-methyl-3,6-dihydro-1H-cyclohepta[d]imidazole-2-thione
CID 142357795
[(3E)-5-methylhexa-1,3,5-trien-3-yl]thiourea
CID 143184467

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,4,6-trien-1-ylthiourea?
The IUPAC name of cyclohepta-1,4,6-trien-1-ylthiourea (CID 123833142) is cyclohepta-1,4,6-trien-1-ylthiourea.
What is the SMILES notation for cyclohepta-1,4,6-trien-1-ylthiourea?
The canonical SMILES for cyclohepta-1,4,6-trien-1-ylthiourea is NC(=S)NC1=CCC=CC=C1.
What is the InChIKey of cyclohepta-1,4,6-trien-1-ylthiourea?
The InChIKey is RGPTTWKDGMYFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c9-8(11)10-7-5-3-1-2-4-6-7/h1-3,5-6H,4H2,(H3,9,10,11).
What are the key properties of cyclohepta-1,4,6-trien-1-ylthiourea?
cyclohepta-1,4,6-trien-1-ylthiourea has a molecular weight of 166.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4,6-trien-1-ylthiourea is sourced from PubChem (CID 123833142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).