N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide

C9H14N4O2S — CID 3138373

IUPACN-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CC#N
InChIInChI=1S/C9H14N4O2S/c1-2-3-4-7(14)11-9(16)13-12-8(15)5-6-10/h2-5H2,1H3,(H,12,15)(H2,11,13,14,16)
InChIKeyBAELBMHWUQXRFG-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.11
Rot. Bonds4

About N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide

N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide (PubChem CID 3138373) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide
PubChem CID3138373
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC NameN-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CC#N
InChIInChI=1S/C9H14N4O2S/c1-2-3-4-7(14)11-9(16)13-12-8(15)5-6-10/h2-5H2,1H3,(H,12,15)(H2,11,13,14,16)
InChIKeyBAELBMHWUQXRFG-UHFFFAOYSA-N
XLogP0.11
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.11
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide?
The IUPAC name of N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide (CID 3138373) is N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide.
What is the SMILES notation for N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide?
The canonical SMILES for N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)CC#N.
What is the InChIKey of N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide?
The InChIKey is BAELBMHWUQXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-2-3-4-7(14)11-9(16)13-12-8(15)5-6-10/h2-5H2,1H3,(H,12,15)(H2,11,13,14,16).
What are the key properties of N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide?
N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide has a molecular weight of 242.30 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-cyanoacetyl)amino]carbamothioyl]pentanamide is sourced from PubChem (CID 3138373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).