N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide

C10H13NS — CID 143179166

IUPACN-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide
SMILESC/C=C/NC(=S)C1=CCCC=C1
InChIInChI=1S/C10H13NS/c1-2-8-11-10(12)9-6-4-3-5-7-9/h2,4,6-8H,3,5H2,1H3,(H,11,12)/b8-2+
InChIKeyUYHGPYACZQEWIV-KRXBUXKQSA-N
MW179.29 g/mol
LogP2.71
Rot. Bonds2

About N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide

N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide (PubChem CID 143179166) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide
PubChem CID143179166
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC NameN-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide
SMILESC/C=C/NC(=S)C1=CCCC=C1
InChIInChI=1S/C10H13NS/c1-2-8-11-10(12)9-6-4-3-5-7-9/h2,4,6-8H,3,5H2,1H3,(H,11,12)/b8-2+
InChIKeyUYHGPYACZQEWIV-KRXBUXKQSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2(1H)-pyridinethione
CID 3681029
5-Methylpyridine-2(1H)-thione
CID 4297321
3-Methyl-2(1H)-pyridinethione
CID 5371450
3,5-Dimethyl-1,2-dihydropyridine-2-thione
CID 18731626
Isoquinoline-3(2H)-thione
CID 14382479
Dimethylpyridinethione
CID 20083036
2-Mercapto-4,5-dimethylpyridine
CID 20083038
3-Allyl-2-pyridinethiol
CID 67377238
butane;5-(trifluoromethyl)-1H-pyridine-2-thione
CID 90948648
ethane;5-(trifluoromethyl)-1H-pyridine-2-thione
CID 144623975
3-fluoro-5-propan-2-yl-1H-pyridine-2-thione
CID 176933522
5-ethyl-3-fluoro-1H-pyridine-2-thione
CID 176935089

Frequently Asked Questions

What is the IUPAC name of N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide?
The IUPAC name of N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide (CID 143179166) is N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide.
What is the SMILES notation for N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide?
The canonical SMILES for N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide is C/C=C/NC(=S)C1=CCCC=C1.
What is the InChIKey of N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide?
The InChIKey is UYHGPYACZQEWIV-KRXBUXKQSA-N. The full InChI is InChI=1S/C10H13NS/c1-2-8-11-10(12)9-6-4-3-5-7-9/h2,4,6-8H,3,5H2,1H3,(H,11,12)/b8-2+.
What are the key properties of N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide?
N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide has a molecular weight of 179.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-prop-1-enyl]cyclohexa-1,5-diene-1-carbothioamide is sourced from PubChem (CID 143179166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).