N-[(hexanoylamino)carbamothioyl]propanamide

C10H19N3O2S — CID 3138322

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

About N-[(hexanoylamino)carbamothioyl]propanamide

N-[(hexanoylamino)carbamothioyl]propanamide (PubChem CID 3138322) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-[(hexanoylamino)carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[(hexanoylamino)carbamothioyl]propanamide
PubChem CID3138322
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-[(hexanoylamino)carbamothioyl]propanamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)CC
InChIInChI=1S/C10H19N3O2S/c1-3-5-6-7-9(15)12-13-10(16)11-8(14)4-2/h3-7H2,1-2H3,(H,12,15)(H2,11,13,14,16)
InChIKeyDNTCHRNKOPOUSH-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-[(hexanoylamino)carbamothioyl]propanamide?
The IUPAC name of N-[(hexanoylamino)carbamothioyl]propanamide (CID 3138322) is N-[(hexanoylamino)carbamothioyl]propanamide.
What is the SMILES notation for N-[(hexanoylamino)carbamothioyl]propanamide?
The canonical SMILES for N-[(hexanoylamino)carbamothioyl]propanamide is CCCCCC(=O)NNC(=S)NC(=O)CC.
What is the InChIKey of N-[(hexanoylamino)carbamothioyl]propanamide?
The InChIKey is DNTCHRNKOPOUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-3-5-6-7-9(15)12-13-10(16)11-8(14)4-2/h3-7H2,1-2H3,(H,12,15)(H2,11,13,14,16).
What are the key properties of N-[(hexanoylamino)carbamothioyl]propanamide?
N-[(hexanoylamino)carbamothioyl]propanamide 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-[(hexanoylamino)carbamothioyl]propanamide is sourced from PubChem (CID 3138322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).