N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline

C13H15IN2S — CID 54883715

IUPACN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline
SMILESCCc1ncc(CNc2ccc(C)c(I)c2)s1
InChIInChI=1S/C13H15IN2S/c1-3-13-16-8-11(17-13)7-15-10-5-4-9(2)12(14)6-10/h4-6,8,15H,3,7H2,1-2H3
InChIKeyIHACDDORTPXPEH-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.23
Rot. Bonds4

About N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline (PubChem CID 54883715) has the molecular formula C13H15IN2S and a molecular weight of 358.25 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline
PubChem CID54883715
Molecular FormulaC13H15IN2S
Molecular Weight358.25 g/mol
Exact Mass358.00
IUPAC NameN-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline
SMILESCCc1ncc(CNc2ccc(C)c(I)c2)s1
InChIInChI=1S/C13H15IN2S/c1-3-13-16-8-11(17-13)7-15-10-5-4-9(2)12(14)6-10/h4-6,8,15H,3,7H2,1-2H3
InChIKeyIHACDDORTPXPEH-UHFFFAOYSA-N
XLogP4.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
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

N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3,4-dimethylaniline
CID 54883704
4-tert-butyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 54883751
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 60982260
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methylaniline
CID 54883805
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]pyrimidin-5-amine
CID 107588313
1-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]-3-methylurea
CID 60983648
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
CID 54883431
N-[2-chloro-4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]phenyl]methanesulfonamide
CID 60981950
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methylaniline
CID 60983133
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5-methoxy-2-methylaniline
CID 113268236
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline (CID 54883715) is N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline is CCc1ncc(CNc2ccc(C)c(I)c2)s1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline?
The InChIKey is IHACDDORTPXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2S/c1-3-13-16-8-11(17-13)7-15-10-5-4-9(2)12(14)6-10/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline?
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline has a molecular weight of 358.25 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-iodo-4-methylaniline is sourced from PubChem (CID 54883715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).