N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide

C13H13NS — CID 174066194

IUPACN-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide
SMILESC=CC(=C)C=CNC(=S)c1ccccc1
InChIInChI=1S/C13H13NS/c1-3-11(2)9-10-14-13(15)12-7-5-4-6-8-12/h3-10H,1-2H2,(H,14,15)
InChIKeySHXLDLOYMIPDCK-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.21
Rot. Bonds4

About N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide

N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide (PubChem CID 174066194) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide
PubChem CID174066194
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC NameN-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide
SMILESC=CC(=C)C=CNC(=S)c1ccccc1
InChIInChI=1S/C13H13NS/c1-3-11(2)9-10-14-13(15)12-7-5-4-6-8-12/h3-10H,1-2H2,(H,14,15)
InChIKeySHXLDLOYMIPDCK-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide?
The IUPAC name of N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide (CID 174066194) is N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide.
What is the SMILES notation for N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide?
The canonical SMILES for N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide is C=CC(=C)C=CNC(=S)c1ccccc1.
What is the InChIKey of N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide?
The InChIKey is SHXLDLOYMIPDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-3-11(2)9-10-14-13(15)12-7-5-4-6-8-12/h3-10H,1-2H2,(H,14,15).
What are the key properties of N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide?
N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide has a molecular weight of 215.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide is sourced from PubChem (CID 174066194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).