N-[(hexanoylamino)carbamothioyl]pentanamide

C12H23N3O2S — CID 4955659

IUPACN-[(hexanoylamino)carbamothioyl]pentanamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)CCCC
InChIInChI=1S/C12H23N3O2S/c1-3-5-7-9-11(17)14-15-12(18)13-10(16)8-6-4-2/h3-9H2,1-2H3,(H,14,17)(H2,13,15,16,18)
InChIKeyWMJBQICRSWKGLH-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.78
Rot. Bonds7

About N-[(hexanoylamino)carbamothioyl]pentanamide

N-[(hexanoylamino)carbamothioyl]pentanamide (PubChem CID 4955659) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[(hexanoylamino)carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[(hexanoylamino)carbamothioyl]pentanamide
PubChem CID4955659
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-[(hexanoylamino)carbamothioyl]pentanamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)CCCC
InChIInChI=1S/C12H23N3O2S/c1-3-5-7-9-11(17)14-15-12(18)13-10(16)8-6-4-2/h3-9H2,1-2H3,(H,14,17)(H2,13,15,16,18)
InChIKeyWMJBQICRSWKGLH-UHFFFAOYSA-N
XLogP1.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.78
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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Related Compounds

1-methyl-3-(octadecanoylamino)thiourea
CID 4189426
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide
CID 4959098
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
CID 173415612
N-[[(4-anilino-4-oxobutanoyl)amino]carbamothioyl]pentanamide
CID 4543574
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959024
N-decanoyldecanamide
CID 87914075
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
1-(octadecanoylamino)-3-prop-2-enylthiourea
CID 11463658
N-acetylundecanamide
CID 18949728

Frequently Asked Questions

What is the IUPAC name of N-[(hexanoylamino)carbamothioyl]pentanamide?
The IUPAC name of N-[(hexanoylamino)carbamothioyl]pentanamide (CID 4955659) is N-[(hexanoylamino)carbamothioyl]pentanamide.
What is the SMILES notation for N-[(hexanoylamino)carbamothioyl]pentanamide?
The canonical SMILES for N-[(hexanoylamino)carbamothioyl]pentanamide is CCCCCC(=O)NNC(=S)NC(=O)CCCC.
What is the InChIKey of N-[(hexanoylamino)carbamothioyl]pentanamide?
The InChIKey is WMJBQICRSWKGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-3-5-7-9-11(17)14-15-12(18)13-10(16)8-6-4-2/h3-9H2,1-2H3,(H,14,17)(H2,13,15,16,18).
What are the key properties of N-[(hexanoylamino)carbamothioyl]pentanamide?
N-[(hexanoylamino)carbamothioyl]pentanamide has a molecular weight of 273.40 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(hexanoylamino)carbamothioyl]pentanamide is sourced from PubChem (CID 4955659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).