1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide

C16H12N6O4S2 — CID 10764373

IUPAC1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide
SMILESN#CCC(=O)NC(=S)NC(=O)c1ccc(C(=O)NC(=S)NC(=O)CC#N)cc1
InChIInChI=1S/C16H12N6O4S2/c17-7-5-11(23)19-15(27)21-13(25)9-1-2-10(4-3-9)14(26)22-16(28)20-12(24)6-8-18/h1-4H,5-6H2,(H2,19,21,23,25,27)(H2,20,22,24,26,28)
InChIKeyFXYOVBLVIWXEQJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP-0.22
Rot. Bonds4

About 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide (PubChem CID 10764373) has the molecular formula C16H12N6O4S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide
PubChem CID10764373
Molecular FormulaC16H12N6O4S2
Molecular Weight416.44 g/mol
Exact Mass416.04
IUPAC Name1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide
SMILESN#CCC(=O)NC(=S)NC(=O)c1ccc(C(=O)NC(=S)NC(=O)CC#N)cc1
InChIInChI=1S/C16H12N6O4S2/c17-7-5-11(23)19-15(27)21-13(25)9-1-2-10(4-3-9)14(26)22-16(28)20-12(24)6-8-18/h1-4H,5-6H2,(H2,19,21,23,25,27)(H2,20,22,24,26,28)
InChIKeyFXYOVBLVIWXEQJ-UHFFFAOYSA-N
XLogP-0.22
TPSA163.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide
CID 3003303
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
CID 22908154
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
N-[4-[(2-cyanoacetyl)amino]phenyl]-4-fluorobenzamide
CID 108922462
4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922528
4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
4-chloro-N-[(2-cyanophenyl)carbamothioyl]benzamide
CID 832792

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide (CID 10764373) is 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide is N#CCC(=O)NC(=S)NC(=O)c1ccc(C(=O)NC(=S)NC(=O)CC#N)cc1.
What is the InChIKey of 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide?
The InChIKey is FXYOVBLVIWXEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4S2/c17-7-5-11(23)19-15(27)21-13(25)9-1-2-10(4-3-9)14(26)22-16(28)20-12(24)6-8-18/h1-4H,5-6H2,(H2,19,21,23,25,27)(H2,20,22,24,26,28).
What are the key properties of 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide has a molecular weight of 416.44 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 10764373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).