N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide

C17H25N3O2S — CID 4959033

IUPACN-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25N3O2S/c1-3-4-5-6-7-8-15(21)18-17(23)20-19-16(22)14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3,(H,19,22)(H2,18,20,21,23)
InChIKeyNTTSDGBSPJWAFY-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.99
Rot. Bonds7

About N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide

N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide (PubChem CID 4959033) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
PubChem CID4959033
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25N3O2S/c1-3-4-5-6-7-8-15(21)18-17(23)20-19-16(22)14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3,(H,19,22)(H2,18,20,21,23)
InChIKeyNTTSDGBSPJWAFY-UHFFFAOYSA-N
XLogP2.99
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.99
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

4-methyl-N'-octanoylbenzohydrazide
CID 4958769
N-(benzamidocarbamothioyl)pentanamide
CID 4925808
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
N-hentriacontanoyl-4-hydroxybenzamide
CID 139845214
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829

Frequently Asked Questions

What is the IUPAC name of N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide?
The IUPAC name of N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide (CID 4959033) is N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide.
What is the SMILES notation for N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide?
The canonical SMILES for N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)NNC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide?
The InChIKey is NTTSDGBSPJWAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-4-5-6-7-8-15(21)18-17(23)20-19-16(22)14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3,(H,19,22)(H2,18,20,21,23).
What are the key properties of N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide?
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide has a molecular weight of 335.47 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide is sourced from PubChem (CID 4959033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).