4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide

C12H9N5O2S — CID 3003303

IUPAC4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide
SMILESN#CCC(=O)NNC(=S)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H9N5O2S/c13-6-5-10(18)16-17-12(20)15-11(19)9-3-1-8(7-14)2-4-9/h1-4H,5H2,(H,16,18)(H2,15,17,19,20)
InChIKeyMOTIYZUMYXTXCB-UHFFFAOYSA-N
MW287.30 g/mol
LogP0.11
Rot. Bonds2

About 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide

4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide (PubChem CID 3003303) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide
PubChem CID3003303
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide
SMILESN#CCC(=O)NNC(=S)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H9N5O2S/c13-6-5-10(18)16-17-12(20)15-11(19)9-3-1-8(7-14)2-4-9/h1-4H,5H2,(H,16,18)(H2,15,17,19,20)
InChIKeyMOTIYZUMYXTXCB-UHFFFAOYSA-N
XLogP0.11
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-N,4-N-bis[(2-cyanoacetyl)carbamothioyl]benzene-1,4-dicarboxamide
CID 10764373
4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
CID 22908154
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
4-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471579
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
1-[(2-cyanoacetyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 146579570
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide (CID 3003303) is 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide is N#CCC(=O)NNC(=S)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide?
The InChIKey is MOTIYZUMYXTXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c13-6-5-10(18)16-17-12(20)15-11(19)9-3-1-8(7-14)2-4-9/h1-4H,5H2,(H,16,18)(H2,15,17,19,20).
What are the key properties of 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide?
4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide has a molecular weight of 287.30 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(2-cyanoacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3003303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).