N-[(propanoylamino)carbamothioyl]pentanamide

C9H17N3O2S — CID 3138370

IUPACN-[(propanoylamino)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CC
InChIInChI=1S/C9H17N3O2S/c1-3-5-6-8(14)10-9(15)12-11-7(13)4-2/h3-6H2,1-2H3,(H,11,13)(H2,10,12,14,15)
InChIKeyYHSLYPIAMNDHBL-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.61
Rot. Bonds4

About N-[(propanoylamino)carbamothioyl]pentanamide

N-[(propanoylamino)carbamothioyl]pentanamide (PubChem CID 3138370) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[(propanoylamino)carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[(propanoylamino)carbamothioyl]pentanamide
PubChem CID3138370
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC NameN-[(propanoylamino)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NNC(=O)CC
InChIInChI=1S/C9H17N3O2S/c1-3-5-6-8(14)10-9(15)12-11-7(13)4-2/h3-6H2,1-2H3,(H,11,13)(H2,10,12,14,15)
InChIKeyYHSLYPIAMNDHBL-UHFFFAOYSA-N
XLogP0.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(propanoylamino)carbamothioyl]pentanamide?
The IUPAC name of N-[(propanoylamino)carbamothioyl]pentanamide (CID 3138370) is N-[(propanoylamino)carbamothioyl]pentanamide.
What is the SMILES notation for N-[(propanoylamino)carbamothioyl]pentanamide?
The canonical SMILES for N-[(propanoylamino)carbamothioyl]pentanamide is CCCCC(=O)NC(=S)NNC(=O)CC.
What is the InChIKey of N-[(propanoylamino)carbamothioyl]pentanamide?
The InChIKey is YHSLYPIAMNDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-3-5-6-8(14)10-9(15)12-11-7(13)4-2/h3-6H2,1-2H3,(H,11,13)(H2,10,12,14,15).
What are the key properties of N-[(propanoylamino)carbamothioyl]pentanamide?
N-[(propanoylamino)carbamothioyl]pentanamide has a molecular weight of 231.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(propanoylamino)carbamothioyl]pentanamide is sourced from PubChem (CID 3138370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).