N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide

C13H14N4O2S — CID 145194625

IUPACN-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(=S)NNC(=O)CC#N)cc1
InChIInChI=1S/C13H14N4O2S/c1-9-3-5-10(6-4-9)12(19)17(2)13(20)16-15-11(18)7-8-14/h3-6H,7H2,1-2H3,(H,15,18)(H,16,20)
InChIKeyGPWDLZCBEXPQHR-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.89
Rot. Bonds2

About N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide

N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide (PubChem CID 145194625) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide
PubChem CID145194625
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)C(=S)NNC(=O)CC#N)cc1
InChIInChI=1S/C13H14N4O2S/c1-9-3-5-10(6-4-9)12(19)17(2)13(20)16-15-11(18)7-8-14/h3-6H,7H2,1-2H3,(H,15,18)(H,16,20)
InChIKeyGPWDLZCBEXPQHR-UHFFFAOYSA-N
XLogP0.89
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide;ethane;ethene
CID 145194624
N-carbamoyl-N,4-dimethylbenzamide
CID 69411182
4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide
CID 3003303
3-[2-[1-(4-methylphenyl)ethenyl]hydrazinyl]-3-oxopropanoic acid
CID 4183028
N-[2-[(2-cyanoacetyl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108922894
1-[(2-cyanoacetyl)amino]-3-(2,6-diethylphenyl)urea
CID 14198984
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide
CID 10764373
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108923141
ethane;4-methyl-N,N-dipropylbenzamide
CID 143600655
4-[(2-cyanoacetyl)amino]-N-ethyl-N-phenylbenzamide
CID 168520814

Frequently Asked Questions

What is the IUPAC name of N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide?
The IUPAC name of N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide (CID 145194625) is N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide.
What is the SMILES notation for N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide?
The canonical SMILES for N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)C(=S)NNC(=O)CC#N)cc1.
What is the InChIKey of N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide?
The InChIKey is GPWDLZCBEXPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-9-3-5-10(6-4-9)12(19)17(2)13(20)16-15-11(18)7-8-14/h3-6H,7H2,1-2H3,(H,15,18)(H,16,20).
What are the key properties of N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide?
N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide has a molecular weight of 290.35 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-cyanoacetyl)amino]carbamothioyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 145194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).