N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H17N3S — CID 62741615

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ncc(CNC2CCSc3ccccc32)[nH]1
InChIInChI=1S/C14H17N3S/c1-10-15-8-11(17-10)9-16-13-6-7-18-14-5-3-2-4-12(13)14/h2-5,8,13,16H,6-7,9H2,1H3,(H,15,17)
InChIKeyDQQLTEXTMCWJEL-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.04
Rot. Bonds3

About N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62741615) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62741615
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ncc(CNC2CCSc3ccccc32)[nH]1
InChIInChI=1S/C14H17N3S/c1-10-15-8-11(17-10)9-16-13-6-7-18-14-5-3-2-4-12(13)14/h2-5,8,13,16H,6-7,9H2,1H3,(H,15,17)
InChIKeyDQQLTEXTMCWJEL-UHFFFAOYSA-N
XLogP3.04
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60777086
(4S)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 97232856
N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60657819
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740247
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113349402
N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66130924
N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 53498613
N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66417077
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63001794
N-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43231634
3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]benzene-1,2-diol
CID 61317675

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 62741615) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1ncc(CNC2CCSc3ccccc32)[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is DQQLTEXTMCWJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-15-8-11(17-10)9-16-13-6-7-18-14-5-3-2-4-12(13)14/h2-5,8,13,16H,6-7,9H2,1H3,(H,15,17).
What are the key properties of N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 259.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62741615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).