N-(2-phenylethenyl)propanethioamide

C11H13NS — CID 118578613

IUPACN-(2-phenylethenyl)propanethioamide
SMILESCCC(=S)NC=Cc1ccccc1
InChIInChI=1S/C11H13NS/c1-2-11(13)12-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,12,13)
InChIKeyMNODXZBCZUOHNK-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.98
Rot. Bonds3

About N-(2-phenylethenyl)propanethioamide

N-(2-phenylethenyl)propanethioamide (PubChem CID 118578613) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is N-(2-phenylethenyl)propanethioamide.

Molecular Properties

Compound NameN-(2-phenylethenyl)propanethioamide
PubChem CID118578613
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC NameN-(2-phenylethenyl)propanethioamide
SMILESCCC(=S)NC=Cc1ccccc1
InChIInChI=1S/C11H13NS/c1-2-11(13)12-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,12,13)
InChIKeyMNODXZBCZUOHNK-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.98
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

N-(2-phenylethenyl)acetamide
CID 54032077
1-[(E)-2-phenylethenyl]-3-propylurea
CID 108903089
2-phenylethenylcarbamic acid
CID 151881054
2-ethoxy-N-(2-phenylethenyl)acetamide
CID 174278279
2-methoxy-N-(2-phenylethenyl)acetamide
CID 174718522
2-fluoro-N-(2-phenylethenyl)acetamide
CID 174418037
benzene;but-1-enylbenzene
CID 157481332
1-benzyl-1-ethyl-3-[(E)-2-phenylethenyl]urea
CID 108903240
2-(2-phenylethenylamino)prop-2-enoic acid
CID 57353567
1,3-bis(1-phenylpent-1-en-3-ylideneamino)thiourea
CID 3005111
N-(2-phenylethenylcarbamoyl)formamide
CID 174605369
2-[[(E)-2-phenylethenyl]carbamoylamino]acetamide
CID 144801292

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethenyl)propanethioamide?
The IUPAC name of N-(2-phenylethenyl)propanethioamide (CID 118578613) is N-(2-phenylethenyl)propanethioamide.
What is the SMILES notation for N-(2-phenylethenyl)propanethioamide?
The canonical SMILES for N-(2-phenylethenyl)propanethioamide is CCC(=S)NC=Cc1ccccc1.
What is the InChIKey of N-(2-phenylethenyl)propanethioamide?
The InChIKey is MNODXZBCZUOHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-11(13)12-9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,12,13).
What are the key properties of N-(2-phenylethenyl)propanethioamide?
N-(2-phenylethenyl)propanethioamide has a molecular weight of 191.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethenyl)propanethioamide is sourced from PubChem (CID 118578613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).