N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide

C13H17N3OS — CID 26169590

IUPACN-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)NCC)cc1
InChIInChI=1S/C13H17N3OS/c1-3-9-15-13(18)16-11-7-5-10(6-8-11)12(17)14-4-2/h3,5-8H,1,4,9H2,2H3,(H,14,17)(H2,15,16,18)
InChIKeyXPRSUDJBTZBCAD-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.91
Rot. Bonds5

About N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide

N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide (PubChem CID 26169590) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
PubChem CID26169590
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)NCC)cc1
InChIInChI=1S/C13H17N3OS/c1-3-9-15-13(18)16-11-7-5-10(6-8-11)12(17)14-4-2/h3,5-8H,1,4,9H2,2H3,(H,14,17)(H2,15,16,18)
InChIKeyXPRSUDJBTZBCAD-UHFFFAOYSA-N
XLogP1.91
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 28640054
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
4-N-(4-acetamidophenyl)-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043595
N-ethyl-4-prop-2-enylbenzamide
CID 137333139
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
N-prop-2-enyl-4-(propylcarbamoylamino)benzamide
CID 47265151
4-[[3-(ethylamino)-2-methylpropanoyl]amino]-N-prop-2-enylbenzamide
CID 62853093
4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
CID 17234503
[4-(ethylcarbamoyl)phenyl]carbamic acid;propane
CID 142227182
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
N-prop-2-enyl-4-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 3714314

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The IUPAC name of N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide (CID 26169590) is N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide.
What is the SMILES notation for N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The canonical SMILES for N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide is C=CCNC(=S)Nc1ccc(C(=O)NCC)cc1.
What is the InChIKey of N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The InChIKey is XPRSUDJBTZBCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-9-15-13(18)16-11-7-5-10(6-8-11)12(17)14-4-2/h3,5-8H,1,4,9H2,2H3,(H,14,17)(H2,15,16,18).
What are the key properties of N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide has a molecular weight of 263.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide is sourced from PubChem (CID 26169590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).