N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide

C13H17N3OS — CID 26169580

IUPACN,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C13H17N3OS/c1-4-9-14-13(18)15-11-7-5-10(6-8-11)12(17)16(2)3/h4-8H,1,9H2,2-3H3,(H2,14,15,18)
InChIKeyJVNAQCIBDMIIHV-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.86
Rot. Bonds4

About N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide

N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide (PubChem CID 26169580) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
PubChem CID26169580
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
SMILESC=CCNC(=S)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C13H17N3OS/c1-4-9-14-13(18)15-11-7-5-10(6-8-11)12(17)16(2)3/h4-8H,1,9H2,2-3H3,(H2,14,15,18)
InChIKeyJVNAQCIBDMIIHV-UHFFFAOYSA-N
XLogP1.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 28640054
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
N,N'-bis[4-(dimethylcarbamoyl)phenyl]propanediamide
CID 17368155
N,N-dimethyl-4-[[(2S)-pentan-2-yl]carbamothioylamino]benzamide
CID 100610412
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
N,N-dimethyl-4-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]benzamide
CID 34545917

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The IUPAC name of N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide (CID 26169580) is N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The canonical SMILES for N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide is C=CCNC(=S)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
The InChIKey is JVNAQCIBDMIIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-9-14-13(18)15-11-7-5-10(6-8-11)12(17)16(2)3/h4-8H,1,9H2,2-3H3,(H2,14,15,18).
What are the key properties of N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide?
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide has a molecular weight of 263.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide is sourced from PubChem (CID 26169580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).