ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate

C14H20N2O2S — CID 64575433

IUPACethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-3-18-13(17)5-4-8-16-12-9-10(2)6-7-11(12)14(15)19/h6-7,9,16H,3-5,8H2,1-2H3,(H2,15,19)
InChIKeyWHWSURPIGRPRLQ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.38
Rot. Bonds7

About ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate

ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate (PubChem CID 64575433) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
PubChem CID64575433
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
SMILESCCOC(=O)CCCNc1cc(C)ccc1C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-3-18-13(17)5-4-8-16-12-9-10(2)6-7-11(12)14(15)19/h6-7,9,16H,3-5,8H2,1-2H3,(H2,15,19)
InChIKeyWHWSURPIGRPRLQ-UHFFFAOYSA-N
XLogP2.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
CID 82939999
2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate?
The IUPAC name of ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate (CID 64575433) is ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate.
What is the SMILES notation for ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate?
The canonical SMILES for ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate is CCOC(=O)CCCNc1cc(C)ccc1C(N)=S.
What is the InChIKey of ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate?
The InChIKey is WHWSURPIGRPRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-18-13(17)5-4-8-16-12-9-10(2)6-7-11(12)14(15)19/h6-7,9,16H,3-5,8H2,1-2H3,(H2,15,19).
What are the key properties of ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate?
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate has a molecular weight of 280.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate is sourced from PubChem (CID 64575433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).