3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid

C14H20N2O3S — CID 3008623

IUPAC3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
SMILESCCCCOc1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-2-3-10-19-12-6-4-11(5-7-12)16-14(20)15-9-8-13(17)18/h4-7H,2-3,8-10H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyIFJCKNMTHXLTRG-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.63
Rot. Bonds8

About 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid

3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid (PubChem CID 3008623) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
PubChem CID3008623
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid
SMILESCCCCOc1ccc(NC(=S)NCCC(=O)O)cc1
InChIInChI=1S/C14H20N2O3S/c1-2-3-10-19-12-6-4-11(5-7-12)16-14(20)15-9-8-13(17)18/h4-7H,2-3,8-10H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyIFJCKNMTHXLTRG-UHFFFAOYSA-N
XLogP2.63
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)carbamothioylamino]propanoic acid
CID 3008620
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
1-(4-butylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684446
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
CID 95559277
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
N-(4-butoxyphenyl)butanamide
CID 4939679
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
N'-(4-butoxyphenyl)-N-heptyloxamide
CID 17201915

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid (CID 3008623) is 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid is CCCCOc1ccc(NC(=S)NCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid?
The InChIKey is IFJCKNMTHXLTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-3-10-19-12-6-4-11(5-7-12)16-14(20)15-9-8-13(17)18/h4-7H,2-3,8-10H2,1H3,(H,17,18)(H2,15,16,20).
What are the key properties of 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid?
3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxyphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 3008623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).