N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

C18H19IN2S — CID 3096480

IUPACN,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESICC1CN=C(N(Cc2ccccc2)Cc2ccccc2)S1
InChIInChI=1S/C18H19IN2S/c19-11-17-12-20-18(22-17)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyJIKHOSWQLCKXLL-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.60
Rot. Bonds5

About N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine

N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 3096480) has the molecular formula C18H19IN2S and a molecular weight of 422.34 g/mol. Its IUPAC name is N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID3096480
Molecular FormulaC18H19IN2S
Molecular Weight422.34 g/mol
Exact Mass422.03
IUPAC NameN,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESICC1CN=C(N(Cc2ccccc2)Cc2ccccc2)S1
InChIInChI=1S/C18H19IN2S/c19-11-17-12-20-18(22-17)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyJIKHOSWQLCKXLL-UHFFFAOYSA-N
XLogP4.60
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 3096480) is N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is ICC1CN=C(N(Cc2ccccc2)Cc2ccccc2)S1.
What is the InChIKey of N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is JIKHOSWQLCKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2S/c19-11-17-12-20-18(22-17)21(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17H,11-14H2.
What are the key properties of N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine?
N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 422.34 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 3096480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).