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

C14H17N3S — CID 63001794

IUPACN-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cncc1CNC1CCSc2ccccc21
InChIInChI=1S/C14H17N3S/c1-17-10-15-8-11(17)9-16-13-6-7-18-14-5-3-2-4-12(13)14/h2-5,8,10,13,16H,6-7,9H2,1H3
InChIKeyUJCPXFYGJKODKV-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.75
Rot. Bonds3

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

N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 63001794) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID63001794
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cncc1CNC1CCSc2ccccc21
InChIInChI=1S/C14H17N3S/c1-17-10-15-8-11(17)9-16-13-6-7-18-14-5-3-2-4-12(13)14/h2-5,8,10,13,16H,6-7,9H2,1H3
InChIKeyUJCPXFYGJKODKV-UHFFFAOYSA-N
XLogP2.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 63001794) is N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1cncc1CNC1CCSc2ccccc21.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UJCPXFYGJKODKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-17-10-15-8-11(17)9-16-13-6-7-18-14-5-3-2-4-12(13)14/h2-5,8,10,13,16H,6-7,9H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 259.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 63001794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).