4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide

C14H15N5O3S — CID 978066

IUPAC4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc3c(c2)OCO3)c1C(N)=O
InChIInChI=1S/C14H15N5O3S/c1-2-19-12(13(15)20)9(6-16-19)18-14(23)17-8-3-4-10-11(5-8)22-7-21-10/h3-6H,2,7H2,1H3,(H2,15,20)(H2,17,18,23)
InChIKeyIPNXKZPQKGAOKH-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.54
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide

4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide (PubChem CID 978066) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide
PubChem CID978066
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=S)Nc2ccc3c(c2)OCO3)c1C(N)=O
InChIInChI=1S/C14H15N5O3S/c1-2-19-12(13(15)20)9(6-16-19)18-14(23)17-8-3-4-10-11(5-8)22-7-21-10/h3-6H,2,7H2,1H3,(H2,15,20)(H2,17,18,23)
InChIKeyIPNXKZPQKGAOKH-UHFFFAOYSA-N
XLogP1.54
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
N-(1,3-benzodioxol-5-yl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1225758
4-({[(3,4-dimethoxyphenyl)amino]carbonothioyl}amino)-1-ethyl-1H-pyrazole-5-carboxamide
CID 970297
1-(1,3-benzodioxol-5-ylcarbamothioyl)-N-(2-chloro-4-fluorophenyl)pyrazole-3-carboxamide
CID 122183861
N-(1,3-benzodioxol-5-yl)-4-chloro-1-methyl-1H-pyrazole-5-carboxamide
CID 6470895
N-(1,3-benzodioxol-5-yl)-2-methyl-3-pyrazolecarboxamide
CID 6470985
N-(2H-1,3-Benzodioxol-5-YL)-3-(3-methyl-1H-pyrazol-1-YL)propanamide
CID 24790951
4-[(3,4-Dimethoxyphenyl)carbamoylamino]-1-ethylpyrazole-3-carboxamide
CID 2954124
N-(1,3-benzodioxol-5-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 17126430
N-(benzo[d][1,3]dioxol-5-yl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 45496926
1-(1,3-Benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)urea
CID 47264233
N-(1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxamide
CID 19615052

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide (CID 978066) is 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=S)Nc2ccc3c(c2)OCO3)c1C(N)=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide?
The InChIKey is IPNXKZPQKGAOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-2-19-12(13(15)20)9(6-16-19)18-14(23)17-8-3-4-10-11(5-8)22-7-21-10/h3-6H,2,7H2,1H3,(H2,15,20)(H2,17,18,23).
What are the key properties of 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide?
4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 978066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).