3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline

C12H13IN2S — CID 115917182

IUPAC3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ccc(NC(C)c2cncs2)cc1I
InChIInChI=1S/C12H13IN2S/c1-8-3-4-10(5-11(8)13)15-9(2)12-6-14-7-16-12/h3-7,9,15H,1-2H3
InChIKeyDPYHQKDEVCMVLM-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.23
Rot. Bonds3

About 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline

3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline (PubChem CID 115917182) has the molecular formula C12H13IN2S and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
PubChem CID115917182
Molecular FormulaC12H13IN2S
Molecular Weight344.22 g/mol
Exact Mass343.98
IUPAC Name3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ccc(NC(C)c2cncs2)cc1I
InChIInChI=1S/C12H13IN2S/c1-8-3-4-10(5-11(8)13)15-9(2)12-6-14-7-16-12/h3-7,9,15H,1-2H3
InChIKeyDPYHQKDEVCMVLM-UHFFFAOYSA-N
XLogP4.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3,5-dimethyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 103582106
2-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]phenol
CID 107678452
2-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 115917264
N-[1-(1-benzothiophen-2-yl)ethyl]-3-iodo-4-methylaniline
CID 114909749
2-methyl-N-[4-[1-(1,3-thiazol-5-yl)ethylamino]phenyl]propanamide
CID 115917200
3-ethoxy-4-methoxy-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917806
N-[3-[1-(1,3-thiazol-5-yl)ethylamino]phenyl]methanesulfonamide
CID 115928799
3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107335996
[3-[1-(1,3-thiazol-5-yl)ethylamino]phenyl]urea
CID 115928663
4-(2-methyl-1,3-oxazol-4-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917439
5-[1-(3-iodo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107705679
3-iodo-4-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972545

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
The IUPAC name of 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline (CID 115917182) is 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline is Cc1ccc(NC(C)c2cncs2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
The InChIKey is DPYHQKDEVCMVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2S/c1-8-3-4-10(5-11(8)13)15-9(2)12-6-14-7-16-12/h3-7,9,15H,1-2H3.
What are the key properties of 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline?
3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline has a molecular weight of 344.22 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 115917182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).