2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide

C14H19N3O2S — CID 17099676

IUPAC2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C14H19N3O2S/c1-4-12(18)15-10-6-5-7-11(8-10)16-14(20)17-13(19)9(2)3/h5-9H,4H2,1-3H3,(H,15,18)(H2,16,17,19,20)
InChIKeyPHFQAYVXDHLZIY-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.50
Rot. Bonds4

About 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide

2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide (PubChem CID 17099676) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
PubChem CID17099676
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C14H19N3O2S/c1-4-12(18)15-10-6-5-7-11(8-10)16-14(20)17-13(19)9(2)3/h5-9H,4H2,1-3H3,(H,15,18)(H2,16,17,19,20)
InChIKeyPHFQAYVXDHLZIY-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099678
2-[4-(2-methylpropyl)phenyl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 54782396
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-methylpropanamide
CID 17161721
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
2-methyl-N-[3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]phenyl]propanamide
CID 54831495
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
N-[(3-hydroxyphenyl)carbamothioyl]propanamide
CID 4939152
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 61251306
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide (CID 17099676) is 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)C(C)C)c1.
What is the InChIKey of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
The InChIKey is PHFQAYVXDHLZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-12(18)15-10-6-5-7-11(8-10)16-14(20)17-13(19)9(2)3/h5-9H,4H2,1-3H3,(H,15,18)(H2,16,17,19,20).
What are the key properties of 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide?
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide has a molecular weight of 293.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 17099676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).