N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine

C12H13Cl2N3OS — CID 1484181

IUPACN-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2cc(OC(C)C)c(Cl)cc2Cl)s1
InChIInChI=1S/C12H13Cl2N3OS/c1-6(2)18-11-5-10(8(13)4-9(11)14)15-12-17-16-7(3)19-12/h4-6H,1-3H3,(H,15,17)
InChIKeyVIXNLUYUQBYWRC-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.68
Rot. Bonds4

About N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine

N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 1484181) has the molecular formula C12H13Cl2N3OS and a molecular weight of 318.23 g/mol. Its IUPAC name is N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID1484181
Molecular FormulaC12H13Cl2N3OS
Molecular Weight318.23 g/mol
Exact Mass317.02
IUPAC NameN-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2cc(OC(C)C)c(Cl)cc2Cl)s1
InChIInChI=1S/C12H13Cl2N3OS/c1-6(2)18-11-5-10(8(13)4-9(11)14)15-12-17-16-7(3)19-12/h4-6H,1-3H3,(H,15,17)
InChIKeyVIXNLUYUQBYWRC-UHFFFAOYSA-N
XLogP4.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine (CID 1484181) is N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(Nc2cc(OC(C)C)c(Cl)cc2Cl)s1.
What is the InChIKey of N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is VIXNLUYUQBYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3OS/c1-6(2)18-11-5-10(8(13)4-9(11)14)15-12-17-16-7(3)19-12/h4-6H,1-3H3,(H,15,17).
What are the key properties of N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine?
N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 318.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 1484181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).