N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine

C12H21N3O2S — CID 43752008

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCc1c(C(C)NC2CCS(=O)(=O)CC2)cnn1C
InChIInChI=1S/C12H21N3O2S/c1-9(12-8-13-15(3)10(12)2)14-11-4-6-18(16,17)7-5-11/h8-9,11,14H,4-7H2,1-3H3
InChIKeyRJNZBHZHVOLQBJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.96
Rot. Bonds3

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 43752008) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID43752008
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine
SMILESCc1c(C(C)NC2CCS(=O)(=O)CC2)cnn1C
InChIInChI=1S/C12H21N3O2S/c1-9(12-8-13-15(3)10(12)2)14-11-4-6-18(16,17)7-5-11/h8-9,11,14H,4-7H2,1-3H3
InChIKeyRJNZBHZHVOLQBJ-UHFFFAOYSA-N
XLogP0.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]azepan-4-amine
CID 103981520
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-propylcyclohexan-1-amine
CID 43435522
1-cyclopropyl-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylpyrrolidin-3-amine
CID 115709368
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43435521
N-(dicyclopropylmethyl)-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 43751954
1-(1,5-dimethylpyrazol-4-yl)-N-methylethanamine
CID 23005795
2-[1-[(1,1-dioxothian-4-yl)amino]ethyl]-4-methylphenol
CID 43615113
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79578518
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
CID 81404409
1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804
2-(cyclohexylamino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
CID 79584074

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine (CID 43752008) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine is Cc1c(C(C)NC2CCS(=O)(=O)CC2)cnn1C.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is RJNZBHZHVOLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(12-8-13-15(3)10(12)2)14-11-4-6-18(16,17)7-5-11/h8-9,11,14H,4-7H2,1-3H3.
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 271.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43752008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).