N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide

C19H28N4O3S — CID 4954207

IUPACN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C19H28N4O3S/c1-4-5-6-7-16(24)21-19(27)23-22-18(26)14-8-10-15(11-9-14)20-17(25)12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,20,25)(H,22,26)(H2,21,23,24,27)
InChIKeyMBVIPHYHXIHYJG-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.89
Rot. Bonds8

About N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide

N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide (PubChem CID 4954207) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
PubChem CID4954207
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C19H28N4O3S/c1-4-5-6-7-16(24)21-19(27)23-22-18(26)14-8-10-15(11-9-14)20-17(25)12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,20,25)(H,22,26)(H2,21,23,24,27)
InChIKeyMBVIPHYHXIHYJG-UHFFFAOYSA-N
XLogP2.89
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462
N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 54786933
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
N-[4-[[[6-oxo-6-[2-[4-(pentanoylamino)benzoyl]hydrazinyl]hexanoyl]amino]carbamoyl]phenyl]pentanamide
CID 4926555
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide
CID 4930340
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-(benzamidocarbamothioyl)pentanamide
CID 4925808

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide?
The IUPAC name of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide (CID 4954207) is N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide?
The canonical SMILES for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide?
The InChIKey is MBVIPHYHXIHYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-4-5-6-7-16(24)21-19(27)23-22-18(26)14-8-10-15(11-9-14)20-17(25)12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,20,25)(H,22,26)(H2,21,23,24,27).
What are the key properties of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide?
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide has a molecular weight of 392.53 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide is sourced from PubChem (CID 4954207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).