N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine

C13H15N3S — CID 63002146

IUPACN-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc2c(c1)CSCC2NCc1cnc[nH]1
InChIInChI=1S/C13H15N3S/c1-2-4-12-10(3-1)7-17-8-13(12)15-6-11-5-14-9-16-11/h1-5,9,13,15H,6-8H2,(H,14,16)
InChIKeyRVENGTJNRVCZQB-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.49
Rot. Bonds3

About N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 63002146) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID63002146
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC NameN-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESc1ccc2c(c1)CSCC2NCc1cnc[nH]1
InChIInChI=1S/C13H15N3S/c1-2-4-12-10(3-1)7-17-8-13(12)15-6-11-5-14-9-16-11/h1-5,9,13,15H,6-8H2,(H,14,16)
InChIKeyRVENGTJNRVCZQB-UHFFFAOYSA-N
XLogP2.49
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 63002146) is N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine is c1ccc2c(c1)CSCC2NCc1cnc[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is RVENGTJNRVCZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-4-12-10(3-1)7-17-8-13(12)15-6-11-5-14-9-16-11/h1-5,9,13,15H,6-8H2,(H,14,16).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 245.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 63002146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).