N-prop-1-en-2-ylbenzenecarbothioamide

C10H11NS — CID 143644017

IUPACN-prop-1-en-2-ylbenzenecarbothioamide
SMILESC=C(C)NC(=S)c1ccccc1
InChIInChI=1S/C10H11NS/c1-8(2)11-10(12)9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,11,12)
InChIKeyPWFWOQRKNGNDEO-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.49
Rot. Bonds2

About N-prop-1-en-2-ylbenzenecarbothioamide

N-prop-1-en-2-ylbenzenecarbothioamide (PubChem CID 143644017) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is N-prop-1-en-2-ylbenzenecarbothioamide.

Molecular Properties

Compound NameN-prop-1-en-2-ylbenzenecarbothioamide
PubChem CID143644017
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC NameN-prop-1-en-2-ylbenzenecarbothioamide
SMILESC=C(C)NC(=S)c1ccccc1
InChIInChI=1S/C10H11NS/c1-8(2)11-10(12)9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,11,12)
InChIKeyPWFWOQRKNGNDEO-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.49
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-(benzenecarbonothioyl)-1,1-dimethylurea
CID 13015436
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
dilithium;hydride;tetrakis(prop-1-en-2-ylbenzene)
CID 173210084
2-phenyl-N-prop-1-en-2-ylprop-2-en-1-amine
CID 134356693
1-(benzenecarbonothioyl)-3-(4-fluorophenyl)urea
CID 972849
3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea
CID 2958860
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
3-phenylbuta-1,3-dien-2-ylbenzene;[(Z)-3-phenylbut-2-en-2-yl]benzene
CID 143250660
N-(3-methylidenepenta-1,4-dienyl)benzenecarbothioamide
CID 174066194
N'-(4-oxopent-2-en-2-yl)benzenecarbothiohydrazide
CID 3076942
methane;molecular hydrogen;N-(1-phenylethenyl)acetamide
CID 159750182

Frequently Asked Questions

What is the IUPAC name of N-prop-1-en-2-ylbenzenecarbothioamide?
The IUPAC name of N-prop-1-en-2-ylbenzenecarbothioamide (CID 143644017) is N-prop-1-en-2-ylbenzenecarbothioamide.
What is the SMILES notation for N-prop-1-en-2-ylbenzenecarbothioamide?
The canonical SMILES for N-prop-1-en-2-ylbenzenecarbothioamide is C=C(C)NC(=S)c1ccccc1.
What is the InChIKey of N-prop-1-en-2-ylbenzenecarbothioamide?
The InChIKey is PWFWOQRKNGNDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-8(2)11-10(12)9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,11,12).
What are the key properties of N-prop-1-en-2-ylbenzenecarbothioamide?
N-prop-1-en-2-ylbenzenecarbothioamide has a molecular weight of 177.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-1-en-2-ylbenzenecarbothioamide is sourced from PubChem (CID 143644017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).