N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine

C10H17N3OS — CID 82881570

IUPACN-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine
SMILESCn1ccc(CNC2CCS(=O)CC2)n1
InChIInChI=1S/C10H17N3OS/c1-13-5-2-10(12-13)8-11-9-3-6-15(14)7-4-9/h2,5,9,11H,3-4,6-8H2,1H3
InChIKeyUMFCUZFFGRUPFM-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.42
Rot. Bonds3

About N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine

N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine (PubChem CID 82881570) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine
PubChem CID82881570
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine
SMILESCn1ccc(CNC2CCS(=O)CC2)n1
InChIInChI=1S/C10H17N3OS/c1-13-5-2-10(12-13)8-11-9-3-6-15(14)7-4-9/h2,5,9,11H,3-4,6-8H2,1H3
InChIKeyUMFCUZFFGRUPFM-UHFFFAOYSA-N
XLogP0.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylpyrazol-3-yl)methyl]piperidin-4-amine
CID 82881493
[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]methanol
CID 103753154
1-N-[(1-methylpyrazol-3-yl)methyl]cyclobutane-1,3-diamine
CID 82882921
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 115320188
3-N,3-N-dimethyl-1-N-[(1-methylpyrazol-3-yl)methyl]cyclopentane-1,3-diamine
CID 115881332
2-[(1-methylpyrazol-3-yl)methylamino]cyclohexan-1-ol
CID 78967242
3-[(1-methylpyrazol-3-yl)methylamino]oxolan-2-one
CID 131107562
3-(4-chlorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]cyclobutan-1-amine
CID 82882566
tert-butyl N-[2-[4-[(1-methylpyrazol-3-yl)methylamino]piperidin-1-yl]ethyl]carbamate
CID 136569107
N-[(1-methylpyrazol-3-yl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 81434408
3-(4-methoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]cyclobutan-1-amine
CID 82882728
N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 82866707

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine (CID 82881570) is N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine is Cn1ccc(CNC2CCS(=O)CC2)n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine?
The InChIKey is UMFCUZFFGRUPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-13-5-2-10(12-13)8-11-9-3-6-15(14)7-4-9/h2,5,9,11H,3-4,6-8H2,1H3.
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine?
N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine has a molecular weight of 227.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 82881570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).