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

C18H19N3OS — CID 28640054

IUPACN-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c1-2-12-19-18(23)21-16-10-8-15(9-11-16)17(22)20-13-14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H,20,22)(H2,19,21,23)
InChIKeyLITNZEIMVWSWKJ-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.09
Rot. Bonds6

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

N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide (PubChem CID 28640054) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
PubChem CID28640054
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c1-2-12-19-18(23)21-16-10-8-15(9-11-16)17(22)20-13-14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H,20,22)(H2,19,21,23)
InChIKeyLITNZEIMVWSWKJ-UHFFFAOYSA-N
XLogP3.09
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.09
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-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
1-N-benzyl-4-N-(4-ethylphenyl)benzene-1,4-dicarboxamide
CID 109046714
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482
N-benzyl-4-[[2-oxo-2-(4-prop-2-enoxyanilino)ethyl]amino]benzamide
CID 54843914
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-benzyl-4-[(2,2-diphenylacetyl)amino]benzamide
CID 22449907
4-(benzylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058425
4-phenyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]benzamide
CID 55540187

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The IUPAC name of N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide (CID 28640054) is N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide.
What is the SMILES notation for N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The canonical SMILES for N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide is C=CCNC(=S)Nc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The InChIKey is LITNZEIMVWSWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-2-12-19-18(23)21-16-10-8-15(9-11-16)17(22)20-13-14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H,20,22)(H2,19,21,23).
What are the key properties of N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide?
N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide has a molecular weight of 325.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide is sourced from PubChem (CID 28640054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).