N-methylcyclohexa-1,5-diene-1-carbothioamide

C8H11NS — CID 142205251

IUPACN-methylcyclohexa-1,5-diene-1-carbothioamide
SMILESCNC(=S)C1=CCCC=C1
InChIInChI=1S/C8H11NS/c1-9-8(10)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H,9,10)
InChIKeySSPOQHOEWSKJNO-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.81
Rot. Bonds1

About N-methylcyclohexa-1,5-diene-1-carbothioamide

N-methylcyclohexa-1,5-diene-1-carbothioamide (PubChem CID 142205251) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is N-methylcyclohexa-1,5-diene-1-carbothioamide.

Molecular Properties

Compound NameN-methylcyclohexa-1,5-diene-1-carbothioamide
PubChem CID142205251
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC NameN-methylcyclohexa-1,5-diene-1-carbothioamide
SMILESCNC(=S)C1=CCCC=C1
InChIInChI=1S/C8H11NS/c1-9-8(10)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H,9,10)
InChIKeySSPOQHOEWSKJNO-UHFFFAOYSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-1,2-dihydropyridine-2-thione
CID 18731626
3-Allyl-2-pyridinethiol
CID 67377238
4-Ethyl-1H-pyridine-2-thione
CID 15788422
5-Propan-2-yl-1H-pyridine-2-thione
CID 18779006
3,4-diethyl-1H-pyridine-2-thione
CID 20083032
3-ethyl-5-methyl-1H-pyridine-2-thione
CID 20083037
5-ethyl-3-methyl-1H-pyridine-2-thione
CID 20083043
3,5-diethyl-1H-pyridine-2-thione
CID 20083047
5-ethyl-4-methyl-1H-pyridine-2-thione
CID 20083055
3-ethyl-1H-pyridine-2-thione
CID 20083056
5-ethyl-1H-pyridine-2-thione
CID 20083057
4-ethyl-5-methyl-1H-pyridine-2-thione
CID 20083062

Frequently Asked Questions

What is the IUPAC name of N-methylcyclohexa-1,5-diene-1-carbothioamide?
The IUPAC name of N-methylcyclohexa-1,5-diene-1-carbothioamide (CID 142205251) is N-methylcyclohexa-1,5-diene-1-carbothioamide.
What is the SMILES notation for N-methylcyclohexa-1,5-diene-1-carbothioamide?
The canonical SMILES for N-methylcyclohexa-1,5-diene-1-carbothioamide is CNC(=S)C1=CCCC=C1.
What is the InChIKey of N-methylcyclohexa-1,5-diene-1-carbothioamide?
The InChIKey is SSPOQHOEWSKJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-9-8(10)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H,9,10).
What are the key properties of N-methylcyclohexa-1,5-diene-1-carbothioamide?
N-methylcyclohexa-1,5-diene-1-carbothioamide has a molecular weight of 153.25 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylcyclohexa-1,5-diene-1-carbothioamide is sourced from PubChem (CID 142205251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).