N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide

C15H22N4O2S — CID 4930340

IUPACN-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NCC)cc1
InChIInChI=1S/C15H22N4O2S/c1-3-5-6-13(20)17-12-9-7-11(8-10-12)14(21)18-19-15(22)16-4-2/h7-10H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H2,16,19,22)
InChIKeyWELCVOQARGHRKM-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.94
Rot. Bonds6

About N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide

N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide (PubChem CID 4930340) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide
PubChem CID4930340
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC NameN-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NCC)cc1
InChIInChI=1S/C15H22N4O2S/c1-3-5-6-13(20)17-12-9-7-11(8-10-12)14(21)18-19-15(22)16-4-2/h7-10H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H2,16,19,22)
InChIKeyWELCVOQARGHRKM-UHFFFAOYSA-N
XLogP1.94
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[6-oxo-6-[2-[4-(pentanoylamino)benzoyl]hydrazinyl]hexanoyl]amino]carbamoyl]phenyl]pentanamide
CID 4926555
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2234389
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
N-(4-methylphenyl)-4-(pentanoylamino)benzamide
CID 4630697
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940

Frequently Asked Questions

What is the IUPAC name of N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide?
The IUPAC name of N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide (CID 4930340) is N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NCC)cc1.
What is the InChIKey of N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide?
The InChIKey is WELCVOQARGHRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-3-5-6-13(20)17-12-9-7-11(8-10-12)14(21)18-19-15(22)16-4-2/h7-10H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H2,16,19,22).
What are the key properties of N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide?
N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide has a molecular weight of 322.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide is sourced from PubChem (CID 4930340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).