N-[(propanoylamino)carbamothioyl]hexanamide

C10H19N3O2S — CID 3138375

IUPACN-[(propanoylamino)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)CC
InChIInChI=1S/C10H19N3O2S/c1-3-5-6-7-9(15)11-10(16)13-12-8(14)4-2/h3-7H2,1-2H3,(H,12,14)(H2,11,13,15,16)
InChIKeyFPOMMIZWGVPDCT-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.00
Rot. Bonds5

About N-[(propanoylamino)carbamothioyl]hexanamide

N-[(propanoylamino)carbamothioyl]hexanamide (PubChem CID 3138375) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-[(propanoylamino)carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[(propanoylamino)carbamothioyl]hexanamide
PubChem CID3138375
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-[(propanoylamino)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)CC
InChIInChI=1S/C10H19N3O2S/c1-3-5-6-7-9(15)11-10(16)13-12-8(14)4-2/h3-7H2,1-2H3,(H,12,14)(H2,11,13,15,16)
InChIKeyFPOMMIZWGVPDCT-UHFFFAOYSA-N
XLogP1.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]hexanamide?
The IUPAC name of N-[(propanoylamino)carbamothioyl]hexanamide (CID 3138375) is N-[(propanoylamino)carbamothioyl]hexanamide.
What is the SMILES notation for N-[(propanoylamino)carbamothioyl]hexanamide?
The canonical SMILES for N-[(propanoylamino)carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)NNC(=O)CC.
What is the InChIKey of N-[(propanoylamino)carbamothioyl]hexanamide?
The InChIKey is FPOMMIZWGVPDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-3-5-6-7-9(15)11-10(16)13-12-8(14)4-2/h3-7H2,1-2H3,(H,12,14)(H2,11,13,15,16).
What are the key properties of N-[(propanoylamino)carbamothioyl]hexanamide?
N-[(propanoylamino)carbamothioyl]hexanamide has a molecular weight of 245.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(propanoylamino)carbamothioyl]hexanamide is sourced from PubChem (CID 3138375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).