N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide

C18H20N4O3S2 — CID 2234389

IUPACN-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H20N4O3S2/c1-2-3-6-15(23)19-13-9-7-12(8-10-13)16(24)21-22-18(26)20-17(25)14-5-4-11-27-14/h4-5,7-11H,2-3,6H2,1H3,(H,19,23)(H,21,24)(H2,20,22,25,26)
InChIKeyPVDURTNBZHFOMA-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.83
Rot. Bonds6

About N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide

N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2234389) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
PubChem CID2234389
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC NameN-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
SMILESCCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H20N4O3S2/c1-2-3-6-15(23)19-13-9-7-12(8-10-13)16(24)21-22-18(26)20-17(25)14-5-4-11-27-14/h4-5,7-11H,2-3,6H2,1H3,(H,19,23)(H,21,24)(H2,20,22,25,26)
InChIKeyPVDURTNBZHFOMA-UHFFFAOYSA-N
XLogP2.83
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2224786
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
N-[4-[(ethylcarbamothioylamino)carbamoyl]phenyl]pentanamide
CID 4930340
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
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-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207
N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 823741
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 809220

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide (CID 2234389) is N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide is CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is PVDURTNBZHFOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-2-3-6-15(23)19-13-9-7-12(8-10-13)16(24)21-22-18(26)20-17(25)14-5-4-11-27-14/h4-5,7-11H,2-3,6H2,1H3,(H,19,23)(H,21,24)(H2,20,22,25,26).
What are the key properties of N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide?
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2234389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).