1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea

C11H14N2S — CID 164982729

IUPAC1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea
SMILESCNC(=S)NC1=CC=CC=CC=CC1
InChIInChI=1S/C11H14N2S/c1-12-11(14)13-10-8-6-4-2-3-5-7-9-10/h2-8H,9H2,1H3,(H2,12,13,14)
InChIKeyFSKCJDYXWXJRCI-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.04
Rot. Bonds1

About 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea

1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea (PubChem CID 164982729) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea.

Molecular Properties

Compound Name1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea
PubChem CID164982729
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea
SMILESCNC(=S)NC1=CC=CC=CC=CC1
InChIInChI=1S/C11H14N2S/c1-12-11(14)13-10-8-6-4-2-3-5-7-9-10/h2-8H,9H2,1H3,(H2,12,13,14)
InChIKeyFSKCJDYXWXJRCI-UHFFFAOYSA-N
XLogP2.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.04
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

N-methyl-N'-(4-methylene-1,5-cyclohexadien-1-yl)thiourea
CID 7315541
1-ethyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24966797
1-prop-2-enyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967146
3,5-dimethyl-4-prop-2-enyl-1H-imidazole-2-thione
CID 59931580
1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
4-Methyl-1,3-dihydro-1,3-diazonine-2-thione
CID 89752233
[(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
1-Cyclohexa-1,5-dien-1-yl-3-methylthiourea
CID 142340346
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704
Cyclonona-1,3,5,7-tetraen-1-ylcarbamothioyl(methyl)azanium
CID 164982728

Frequently Asked Questions

What is the IUPAC name of 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea?
The IUPAC name of 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea (CID 164982729) is 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea.
What is the SMILES notation for 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea?
The canonical SMILES for 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea is CNC(=S)NC1=CC=CC=CC=CC1.
What is the InChIKey of 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea?
The InChIKey is FSKCJDYXWXJRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-12-11(14)13-10-8-6-4-2-3-5-7-9-10/h2-8H,9H2,1H3,(H2,12,13,14).
What are the key properties of 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea?
1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea has a molecular weight of 206.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclonona-1,3,5,7-tetraen-1-yl-3-methylthiourea is sourced from PubChem (CID 164982729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).