N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide

C20H28N4O3S — CID 54786933

IUPACN-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)CC2CCCC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-13(2)11-17(25)21-16-9-7-15(8-10-16)19(27)23-24-20(28)22-18(26)12-14-5-3-4-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,25)(H,23,27)(H2,22,24,26,28)
InChIKeyGNJQDMIVEAOUTQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.89
Rot. Bonds6

About N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide

N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide (PubChem CID 54786933) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
PubChem CID54786933
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)CC2CCCC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-13(2)11-17(25)21-16-9-7-15(8-10-16)19(27)23-24-20(28)22-18(26)12-14-5-3-4-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,25)(H,23,27)(H2,22,24,26,28)
InChIKeyGNJQDMIVEAOUTQ-UHFFFAOYSA-N
XLogP2.89
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207
N-butan-2-yl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786736
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
N-[4-[[(2-cyclopentylacetyl)amino]carbamoyl]phenyl]acetamide
CID 54786522
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
N-cyclohexyl-4-[(2-cyclopentylacetyl)carbamothioylamino]benzamide
CID 54786593
4-[(2-cyclopentylacetyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 54786631
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]cyclohexanecarboxamide
CID 4507491
N-[4-[(3-cyclohexylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 4934825
N-[4-[(2-methylpropanoylcarbamothioylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 4924002
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 54786669
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide (CID 54786933) is N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)CC2CCCC2)cc1.
What is the InChIKey of N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The InChIKey is GNJQDMIVEAOUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13(2)11-17(25)21-16-9-7-15(8-10-16)19(27)23-24-20(28)22-18(26)12-14-5-3-4-6-14/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,21,25)(H,23,27)(H2,22,24,26,28).
What are the key properties of N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide has a molecular weight of 404.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 54786933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).