N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine

C10H17N3O2S — CID 63922530

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
SMILESCc1ncc(CNC2CCCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C10H17N3O2S/c1-8-11-5-10(13-8)6-12-9-3-2-4-16(14,15)7-9/h5,9,12H,2-4,6-7H2,1H3,(H,11,13)
InChIKeyLFMOVCYFZYDLLK-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.38
Rot. Bonds3

About N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine

N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63922530) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID63922530
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
SMILESCc1ncc(CNC2CCCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C10H17N3O2S/c1-8-11-5-10(13-8)6-12-9-3-2-4-16(14,15)7-9/h5,9,12H,2-4,6-7H2,1H3,(H,11,13)
InChIKeyLFMOVCYFZYDLLK-UHFFFAOYSA-N
XLogP0.38
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methyl-1H-imidazol-5-yl)methyl]cyclopentanamine
CID 62741574
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
CID 63924406
4-ethyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]cyclohexan-1-amine
CID 62742743
3-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]cyclopentan-1-amine
CID 114544080
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine
CID 63922123
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 103185688
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 63924407
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63921924
2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]cyclopentan-1-amine
CID 63278046
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine (CID 63922530) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine is Cc1ncc(CNC2CCCS(=O)(=O)C2)[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is LFMOVCYFZYDLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-8-11-5-10(13-8)6-12-9-3-2-4-16(14,15)7-9/h5,9,12H,2-4,6-7H2,1H3,(H,11,13).
What are the key properties of N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 243.33 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).