3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline

C13H14Cl2N2S2 — CID 168584225

IUPAC3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1c(Cl)cccc1NCc1cnc(Cl)s1
InChIInChI=1S/C13H14Cl2N2S2/c1-8(2)18-12-10(14)4-3-5-11(12)16-6-9-7-17-13(15)19-9/h3-5,7-8,16H,6H2,1-2H3
InChIKeyMCFCYBUIVCIRCJ-UHFFFAOYSA-N
MW333.31 g/mol
LogP5.56
Rot. Bonds5

About 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline (PubChem CID 168584225) has the molecular formula C13H14Cl2N2S2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
PubChem CID168584225
Molecular FormulaC13H14Cl2N2S2
Molecular Weight333.31 g/mol
Exact Mass332.00
IUPAC Name3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1c(Cl)cccc1NCc1cnc(Cl)s1
InChIInChI=1S/C13H14Cl2N2S2/c1-8(2)18-12-10(14)4-3-5-11(12)16-6-9-7-17-13(15)19-9/h3-5,7-8,16H,6H2,1-2H3
InChIKeyMCFCYBUIVCIRCJ-UHFFFAOYSA-N
XLogP5.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline?
The IUPAC name of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline (CID 168584225) is 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline.
What is the SMILES notation for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline?
The canonical SMILES for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline is CC(C)Sc1c(Cl)cccc1NCc1cnc(Cl)s1.
What is the InChIKey of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline?
The InChIKey is MCFCYBUIVCIRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S2/c1-8(2)18-12-10(14)4-3-5-11(12)16-6-9-7-17-13(15)19-9/h3-5,7-8,16H,6H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline?
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline has a molecular weight of 333.31 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline is sourced from PubChem (CID 168584225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).