1-cyclohexa-1,5-dien-1-yl-3-methylthiourea

C8H12N2S — CID 142340346

IUPAC1-cyclohexa-1,5-dien-1-yl-3-methylthiourea
SMILESCNC(=S)NC1=CCCC=C1
InChIInChI=1S/C8H12N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H2,9,10,11)
InChIKeyDQUITIXRVNHHMB-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.31
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea

1-cyclohexa-1,5-dien-1-yl-3-methylthiourea (PubChem CID 142340346) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-3-methylthiourea
PubChem CID142340346
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name1-cyclohexa-1,5-dien-1-yl-3-methylthiourea
SMILESCNC(=S)NC1=CCCC=C1
InChIInChI=1S/C8H12N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H2,9,10,11)
InChIKeyDQUITIXRVNHHMB-UHFFFAOYSA-N
XLogP1.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.31
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

3,4-Dihydro-1,4,4,6-tetramethyl-2(1H)-pyrimidinethione
CID 2784298
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
(3-Methylidenecyclohexa-1,5-dien-1-yl)thiourea
CID 57160471
1,3,4,6-Tetramethyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882203
3-Methyl-1,6-dihydrocyclohepta[d]imidazole-2-thione
CID 123902837
[(2Z,4E)-hepta-2,4-dien-4-yl]thiourea
CID 126561208
[(3Z,5Z)-6-aminohexa-3,5-dien-2-yl]thiourea
CID 126634847
1-N-cyclohexa-1,5-dien-1-yl-1-N'-propan-2-ylethene-1,1-diamine
CID 135277988
[(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
Cyclohexa-1,5-dien-1-ylthiourea
CID 143834982

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea (CID 142340346) is 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea is CNC(=S)NC1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea?
The InChIKey is DQUITIXRVNHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H2,9,10,11).
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea?
1-cyclohexa-1,5-dien-1-yl-3-methylthiourea has a molecular weight of 168.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-3-methylthiourea is sourced from PubChem (CID 142340346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).