N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

C10H17N3O2S — CID 43644749

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1n[nH]c(C)c1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-7-10(8(2)13-12-7)5-11-9-3-4-16(14,15)6-9/h9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyIRTNXTQSXITUFT-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.30
Rot. Bonds3

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43644749) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID43644749
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1n[nH]c(C)c1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-7-10(8(2)13-12-7)5-11-9-3-4-16(14,15)6-9/h9,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyIRTNXTQSXITUFT-UHFFFAOYSA-N
XLogP0.30
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547628
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methylcyclopentan-1-amine
CID 115653182
N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43237040
5-[[(1,1-dioxothiolan-3-yl)amino]methyl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
CID 114244270
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103780736
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 47271585
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747483
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79351660
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79862022
1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thian-4-amine
CID 43614829
N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 54914774
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365584

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (CID 43644749) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is Cc1n[nH]c(C)c1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IRTNXTQSXITUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-7-10(8(2)13-12-7)5-11-9-3-4-16(14,15)6-9/h9,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 243.33 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43644749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).