N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine

C10H17N3S — CID 112711780

IUPACN-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine
SMILESCNCc1c2c(nn1C)CCSCC2
InChIInChI=1S/C10H17N3S/c1-11-7-10-8-3-5-14-6-4-9(8)12-13(10)2/h11H,3-7H2,1-2H3
InChIKeyDXGGRJUFXQLTSS-UHFFFAOYSA-N
MW211.33 g/mol
LogP0.97
Rot. Bonds2

About N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine

N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine (PubChem CID 112711780) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine
PubChem CID112711780
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC NameN-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine
SMILESCNCc1c2c(nn1C)CCSCC2
InChIInChI=1S/C10H17N3S/c1-11-7-10-8-3-5-14-6-4-9(8)12-13(10)2/h11H,3-7H2,1-2H3
InChIKeyDXGGRJUFXQLTSS-UHFFFAOYSA-N
XLogP0.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine?
The IUPAC name of N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine (CID 112711780) is N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine.
What is the SMILES notation for N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine?
The canonical SMILES for N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine is CNCc1c2c(nn1C)CCSCC2.
What is the InChIKey of N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine?
The InChIKey is DXGGRJUFXQLTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-11-7-10-8-3-5-14-6-4-9(8)12-13(10)2/h11H,3-7H2,1-2H3.
What are the key properties of N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine?
N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine has a molecular weight of 211.33 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methyl-4,5,7,8-tetrahydrothiepino[4,5-c]pyrazol-3-yl)methanamine is sourced from PubChem (CID 112711780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).