1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea

C14H19N3O2S — CID 17370728

IUPAC1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea
SMILESCC(=O)c1ccc(NC(=S)NNC(=O)CC(C)C)cc1
InChIInChI=1S/C14H19N3O2S/c1-9(2)8-13(19)16-17-14(20)15-12-6-4-11(5-7-12)10(3)18/h4-7,9H,8H2,1-3H3,(H,16,19)(H2,15,17,20)
InChIKeyJFTCIPXSKQMYSH-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.25
Rot. Bonds4

About 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea

1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea (PubChem CID 17370728) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea
PubChem CID17370728
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea
SMILESCC(=O)c1ccc(NC(=S)NNC(=O)CC(C)C)cc1
InChIInChI=1S/C14H19N3O2S/c1-9(2)8-13(19)16-17-14(20)15-12-6-4-11(5-7-12)10(3)18/h4-7,9H,8H2,1-3H3,(H,16,19)(H2,15,17,20)
InChIKeyJFTCIPXSKQMYSH-UHFFFAOYSA-N
XLogP2.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.25
H-Bond Donors ≤ 53
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

3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
CID 17372708
N-[6-(4-acetylanilino)pyridazin-3-yl]-3-methylbutanamide
CID 113049126
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[5-(4-acetylanilino)-2-pyridinyl]-3-methylbutanamide
CID 113035034
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea (CID 17370728) is 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea is CC(=O)c1ccc(NC(=S)NNC(=O)CC(C)C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea?
The InChIKey is JFTCIPXSKQMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9(2)8-13(19)16-17-14(20)15-12-6-4-11(5-7-12)10(3)18/h4-7,9H,8H2,1-3H3,(H,16,19)(H2,15,17,20).
What are the key properties of 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea?
1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea has a molecular weight of 293.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea is sourced from PubChem (CID 17370728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).