N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine

C17H23N3S2 — CID 131951782

IUPACN-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine
SMILESCc1ccccc1-n1cc(CN(C)C2CSCCSC2)cn1
InChIInChI=1S/C17H23N3S2/c1-14-5-3-4-6-17(14)20-11-15(9-18-20)10-19(2)16-12-21-7-8-22-13-16/h3-6,9,11,16H,7-8,10,12-13H2,1-2H3
InChIKeyRGBYROITBFPTRB-UHFFFAOYSA-N
MW333.53 g/mol
LogP3.46
Rot. Bonds4

About N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine

N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine (PubChem CID 131951782) has the molecular formula C17H23N3S2 and a molecular weight of 333.53 g/mol. Its IUPAC name is N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine
PubChem CID131951782
Molecular FormulaC17H23N3S2
Molecular Weight333.53 g/mol
Exact Mass333.13
IUPAC NameN-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine
SMILESCc1ccccc1-n1cc(CN(C)C2CSCCSC2)cn1
InChIInChI=1S/C17H23N3S2/c1-14-5-3-4-6-17(14)20-11-15(9-18-20)10-19(2)16-12-21-7-8-22-13-16/h3-6,9,11,16H,7-8,10,12-13H2,1-2H3
InChIKeyRGBYROITBFPTRB-UHFFFAOYSA-N
XLogP3.46
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-pyrimidin-5-ylmethanamine
CID 131920376
2-[1-(2-methylphenyl)pyrazol-4-yl]ethanamine
CID 82282392
1-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanamine
CID 46987532
N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]oxolane-3-carboxamide
CID 56759420
N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanamine
CID 131939626
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271515
5-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one
CID 138377763
4-methyl-1-(2-methylphenyl)pyrazole
CID 12902538
3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172910865
N,2-dimethyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56896932
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide
CID 131935694
5-fluoro-4-N,4-N-dimethyl-2-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]pyrimidine-2,4-diamine
CID 135103174

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine (CID 131951782) is N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine is Cc1ccccc1-n1cc(CN(C)C2CSCCSC2)cn1.
What is the InChIKey of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine?
The InChIKey is RGBYROITBFPTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S2/c1-14-5-3-4-6-17(14)20-11-15(9-18-20)10-19(2)16-12-21-7-8-22-13-16/h3-6,9,11,16H,7-8,10,12-13H2,1-2H3.
What are the key properties of N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine?
N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine has a molecular weight of 333.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 131951782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).