ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate

C17H22N4O2S2 — CID 4202455

IUPACethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1cnn(CSc2ccccc2)c1
InChIInChI=1S/C17H22N4O2S2/c1-2-23-16(22)9-6-10-18-17(24)20-14-11-19-21(12-14)13-25-15-7-4-3-5-8-15/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3,(H2,18,20,24)
InChIKeyRCDYGQCPJQORFC-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.26
Rot. Bonds9

About ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate

ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate (PubChem CID 4202455) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate
PubChem CID4202455
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)Nc1cnn(CSc2ccccc2)c1
InChIInChI=1S/C17H22N4O2S2/c1-2-23-16(22)9-6-10-18-17(24)20-14-11-19-21(12-14)13-25-15-7-4-3-5-8-15/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3,(H2,18,20,24)
InChIKeyRCDYGQCPJQORFC-UHFFFAOYSA-N
XLogP3.26
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-[[4-phenoxy-2,6-di(propan-2-yl)phenyl]carbamothioylamino]butanoate
CID 178072113
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928
ethyl 4-[[2-[2-(1-phenylpyrazol-4-yl)acetyl]oxyacetyl]amino]butanoate
CID 31022629
1-(1-benzylpyrazol-4-yl)-3-(2-phenylethyl)thiourea
CID 19343087
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19445962
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
CID 3282631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate (CID 4202455) is ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate is CCOC(=O)CCCNC(=S)Nc1cnn(CSc2ccccc2)c1.
What is the InChIKey of ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
The InChIKey is RCDYGQCPJQORFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-2-23-16(22)9-6-10-18-17(24)20-14-11-19-21(12-14)13-25-15-7-4-3-5-8-15/h3-5,7-8,11-12H,2,6,9-10,13H2,1H3,(H2,18,20,24).
What are the key properties of ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate?
ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate has a molecular weight of 378.52 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(phenylsulfanylmethyl)pyrazol-4-yl]carbamothioylamino]butanoate is sourced from PubChem (CID 4202455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).