1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea

C14H24N4O3S — CID 72928224

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
SMILESCCc1c(C)nn(C)c1NC(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O3S/c1-5-12-10(3)16-17(4)13(12)15-14(19)18(6-2)11-7-8-22(20,21)9-11/h11H,5-9H2,1-4H3,(H,15,19)
InChIKeyRZKPTYJUTIETJV-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.33
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea (PubChem CID 72928224) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
PubChem CID72928224
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea
SMILESCCc1c(C)nn(C)c1NC(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O3S/c1-5-12-10(3)16-17(4)13(12)15-14(19)18(6-2)11-7-8-22(20,21)9-11/h11H,5-9H2,1-4H3,(H,15,19)
InChIKeyRZKPTYJUTIETJV-UHFFFAOYSA-N
XLogP1.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-Dioxothiolan-3-yl)-4-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 43670928
1-(1,1-Dioxothiolan-3-yl)-4-propan-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 116228741
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4-(trifluoromethyl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135635579
(4S)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669595
(4S)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669596
(4R)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669597
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669598
N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(methylsulfamoyl)pyrrolidine-1-carboxamide
CID 154743577
3-(5-Amino-3,4-dimethyl-1h-pyrazol-1-yl)tetrahydrothiophene 1,1-dioxide
CID 43159025
N-(5,5-dioxo-2-propan-2-yl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 59050138
3-Butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
CID 43159026
2-(1,1-Dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43159028

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea (CID 72928224) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea is CCc1c(C)nn(C)c1NC(=O)N(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
The InChIKey is RZKPTYJUTIETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-5-12-10(3)16-17(4)13(12)15-14(19)18(6-2)11-7-8-22(20,21)9-11/h11H,5-9H2,1-4H3,(H,15,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea has a molecular weight of 328.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-ethyl-1,3-dimethylpyrazol-5-yl)urea is sourced from PubChem (CID 72928224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).