N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

C15H25N3S — CID 79947930

IUPACN-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NC1CSCCC1(C)C
InChIInChI=1S/C15H25N3S/c1-15(2)7-8-19-10-14(15)17-12-5-4-6-13-11(12)9-16-18(13)3/h9,12,14,17H,4-8,10H2,1-3H3
InChIKeyRCUAHNPEMJEHRV-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.92
Rot. Bonds2

About N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine

N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 79947930) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound NameN-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID79947930
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC NameN-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCn1ncc2c1CCCC2NC1CSCCC1(C)C
InChIInChI=1S/C15H25N3S/c1-15(2)7-8-19-10-14(15)17-12-5-4-6-13-11(12)9-16-18(13)3/h9,12,14,17H,4-8,10H2,1-3H3
InChIKeyRCUAHNPEMJEHRV-UHFFFAOYSA-N
XLogP2.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine (CID 79947930) is N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is Cn1ncc2c1CCCC2NC1CSCCC1(C)C.
What is the InChIKey of N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is RCUAHNPEMJEHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-15(2)7-8-19-10-14(15)17-12-5-4-6-13-11(12)9-16-18(13)3/h9,12,14,17H,4-8,10H2,1-3H3.
What are the key properties of N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine?
N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 279.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylthian-3-yl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 79947930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).