N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine

C13H23N3S2 — CID 95222175

IUPACN-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine
SMILESCC(C)[C@@H](NC1CSCCSC1)c1nccn1C
InChIInChI=1S/C13H23N3S2/c1-10(2)12(13-14-4-5-16(13)3)15-11-8-17-6-7-18-9-11/h4-5,10-12,15H,6-9H2,1-3H3/t12-/m1/s1
InChIKeyPYQOBTOEEFPWDT-GFCCVEGCSA-N
MW285.48 g/mol
LogP2.56
Rot. Bonds4

About N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine

N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine (PubChem CID 95222175) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine
PubChem CID95222175
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC NameN-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine
SMILESCC(C)[C@@H](NC1CSCCSC1)c1nccn1C
InChIInChI=1S/C13H23N3S2/c1-10(2)12(13-14-4-5-16(13)3)15-11-8-17-6-7-18-9-11/h4-5,10-12,15H,6-9H2,1-3H3/t12-/m1/s1
InChIKeyPYQOBTOEEFPWDT-GFCCVEGCSA-N
XLogP2.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]piperidin-4-amine
CID 56705944
3-hydroxy-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]azetidine-1-carboxamide
CID 122560977
3-hydroxy-N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]azetidine-1-carboxamide
CID 125439120
N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]cyclopropanesulfonamide
CID 125436818
N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]cyclopropanesulfonamide
CID 125436817
1-methyl-N-(thiolan-3-yl)imidazol-2-amine
CID 103063471
2,3-dimethyl-1-(1-methylimidazol-2-yl)-N-propylbutan-1-amine
CID 115859990
(1R)-1-(1-methylimidazol-2-yl)ethanamine
CID 42220137
N-[(1-methylimidazol-2-yl)methyl]thian-3-amine
CID 63292249
(1-methylimidazol-2-yl)-(1,4-oxathian-2-yl)methanol
CID 79963194
N-(2-methyl-1-pyridin-2-ylpropyl)thiolan-3-amine
CID 115722083
(1S)-1-(1-methylimidazol-2-yl)ethanamine;dihydrochloride
CID 162341662

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine (CID 95222175) is N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine is CC(C)[C@@H](NC1CSCCSC1)c1nccn1C.
What is the InChIKey of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine?
The InChIKey is PYQOBTOEEFPWDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-10(2)12(13-14-4-5-16(13)3)15-11-8-17-6-7-18-9-11/h4-5,10-12,15H,6-9H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine?
N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine has a molecular weight of 285.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 95222175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).