N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine

C11H19N3O2S — CID 63924686

IUPACN-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1cnn(C)c1
InChIInChI=1S/C11H19N3O2S/c1-9(10-6-12-14(2)7-10)13-11-4-3-5-17(15,16)8-11/h6-7,9,11,13H,3-5,8H2,1-2H3
InChIKeySCEYSBJAMHUCNK-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.65
Rot. Bonds3

About N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine

N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 63924686) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine
PubChem CID63924686
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1cnn(C)c1
InChIInChI=1S/C11H19N3O2S/c1-9(10-6-12-14(2)7-10)13-11-4-3-5-17(15,16)8-11/h6-7,9,11,13H,3-5,8H2,1-2H3
InChIKeySCEYSBJAMHUCNK-UHFFFAOYSA-N
XLogP0.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923883
3,3,5,5-tetramethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 112568566
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile
CID 63922916
3-[(1-methylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide
CID 117233469
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine
CID 107167577
N-[1-(3,4-dichlorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43082206
2,6-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]piperidin-1-amine
CID 83007687

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine (CID 63924686) is N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine is CC(NC1CCCS(=O)(=O)C1)c1cnn(C)c1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is SCEYSBJAMHUCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-9(10-6-12-14(2)7-10)13-11-4-3-5-17(15,16)8-11/h6-7,9,11,13H,3-5,8H2,1-2H3.
What are the key properties of N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine?
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 257.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).