N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine

C13H11IN2S — CID 13344830

IUPACN-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine
SMILESCN(CC#CI)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H11IN2S/c1-16(9-5-8-14)13-15-12(10-17-13)11-6-3-2-4-7-11/h2-4,6-7,10H,9H2,1H3
InChIKeyDTZCGIOWQJJUNU-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.64
Rot. Bonds3

About N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine

N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine (PubChem CID 13344830) has the molecular formula C13H11IN2S and a molecular weight of 354.22 g/mol. Its IUPAC name is N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine
PubChem CID13344830
Molecular FormulaC13H11IN2S
Molecular Weight354.22 g/mol
Exact Mass353.97
IUPAC NameN-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine
SMILESCN(CC#CI)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H11IN2S/c1-16(9-5-8-14)13-15-12(10-17-13)11-6-3-2-4-7-11/h2-4,6-7,10H,9H2,1H3
InChIKeyDTZCGIOWQJJUNU-UHFFFAOYSA-N
XLogP3.64
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine (CID 13344830) is N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine is CN(CC#CI)c1nc(-c2ccccc2)cs1.
What is the InChIKey of N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is DTZCGIOWQJJUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2S/c1-16(9-5-8-14)13-15-12(10-17-13)11-6-3-2-4-7-11/h2-4,6-7,10H,9H2,1H3.
What are the key properties of N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine?
N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 354.22 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodoprop-2-ynyl)-N-methyl-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 13344830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).