propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

C16H21N3O4S — CID 17233246

IUPACpropyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C16H21N3O4S/c1-3-9-23-14(21)8-7-13(20)19-16(24)18-12-6-4-5-11(10-12)15(22)17-2/h4-6,10H,3,7-9H2,1-2H3,(H,17,22)(H2,18,19,20,24)
InChIKeyIRGCCIOSYFUDPN-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.59
Rot. Bonds7

About propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate

propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (PubChem CID 17233246) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
PubChem CID17233246
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namepropyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C16H21N3O4S/c1-3-9-23-14(21)8-7-13(20)19-16(24)18-12-6-4-5-11(10-12)15(22)17-2/h4-6,10H,3,7-9H2,1-2H3,(H,17,22)(H2,18,19,20,24)
InChIKeyIRGCCIOSYFUDPN-UHFFFAOYSA-N
XLogP1.59
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
propyl 4-[[3-(dimethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17232100
propyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252544
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26162617
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338801
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17200121
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate (CID 17233246) is propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NC)c1.
What is the InChIKey of propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
The InChIKey is IRGCCIOSYFUDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-9-23-14(21)8-7-13(20)19-16(24)18-12-6-4-5-11(10-12)15(22)17-2/h4-6,10H,3,7-9H2,1-2H3,(H,17,22)(H2,18,19,20,24).
What are the key properties of propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate has a molecular weight of 351.43 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17233246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).