N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide

C23H28N4O4S — CID 4952382

IUPACN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C23H28N4O4S/c1-14(2)13-20(28)24-18-9-5-17(6-10-18)22(30)26-27-23(32)25-21(29)16-7-11-19(12-8-16)31-15(3)4/h5-12,14-15H,13H2,1-4H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyGCYZAVHAUFPIEY-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.41
Rot. Bonds7

About N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 4952382) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID4952382
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C23H28N4O4S/c1-14(2)13-20(28)24-18-9-5-17(6-10-18)22(30)26-27-23(32)25-21(29)16-7-11-19(12-8-16)31-15(3)4/h5-12,14-15H,13H2,1-4H3,(H,24,28)(H,26,30)(H2,25,27,29,32)
InChIKeyGCYZAVHAUFPIEY-UHFFFAOYSA-N
XLogP3.41
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.41
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

4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353
N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 3352101
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17340176
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207
4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194332
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3346897
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
N-[4-[[(2-cyclopentylacetyl)carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 54786933

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide (CID 4952382) is N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is GCYZAVHAUFPIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-14(2)13-20(28)24-18-9-5-17(6-10-18)22(30)26-27-23(32)25-21(29)16-7-11-19(12-8-16)31-15(3)4/h5-12,14-15H,13H2,1-4H3,(H,24,28)(H,26,30)(H2,25,27,29,32).
What are the key properties of N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 456.57 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4952382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).