N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine

C11H19N3O2S — CID 136541678

IUPACN-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine
SMILESCN(CC1CCS(=O)(=O)CC1)c1ccn(C)n1
InChIInChI=1S/C11H19N3O2S/c1-13(11-3-6-14(2)12-11)9-10-4-7-17(15,16)8-5-10/h3,6,10H,4-5,7-9H2,1-2H3
InChIKeyXFKDDZGAEBUHQJ-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.68
Rot. Bonds3

About N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine

N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine (PubChem CID 136541678) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine
PubChem CID136541678
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine
SMILESCN(CC1CCS(=O)(=O)CC1)c1ccn(C)n1
InChIInChI=1S/C11H19N3O2S/c1-13(11-3-6-14(2)12-11)9-10-4-7-17(15,16)8-5-10/h3,6,10H,4-5,7-9H2,1-2H3
InChIKeyXFKDDZGAEBUHQJ-UHFFFAOYSA-N
XLogP0.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-N,1-dimethylpyrazol-3-amine
CID 127012019
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
N,1-dimethyl-N-prop-2-ynylpyrazol-3-amine
CID 130703218
1-(6-tert-butylpyridazin-3-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
CID 126918355
1-(1,1-dioxothian-4-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 127669354
4-[2-(4-methylimidazol-1-yl)ethyl]thiane 1,1-dioxide
CID 154972117
6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyridine-3-carbaldehyde
CID 80632585
(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 103130501
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 55175969
6-chloro-N,2-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-amine
CID 63235310
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-[(1,1-dioxothian-4-yl)methyl]-N-methylazetidin-3-amine
CID 126922978
2-[(1,1-dioxothian-4-yl)methyl-methylamino]-N,N-diethylacetamide
CID 71908835

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine (CID 136541678) is N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine is CN(CC1CCS(=O)(=O)CC1)c1ccn(C)n1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
The InChIKey is XFKDDZGAEBUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-13(11-3-6-14(2)12-11)9-10-4-7-17(15,16)8-5-10/h3,6,10H,4-5,7-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine?
N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine has a molecular weight of 257.36 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-N,1-dimethylpyrazol-3-amine is sourced from PubChem (CID 136541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).