5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine

C10H8Cl3N3S — CID 103688413

IUPAC5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2c(Cl)ccc(Cl)c2Cl)s1
InChIInChI=1S/C10H8Cl3N3S/c1-5-15-16-10(17-5)14-4-6-7(11)2-3-8(12)9(6)13/h2-3H,4H2,1H3,(H,14,16)
InChIKeyVVHZBQPOYVPVLJ-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.42
Rot. Bonds3

About 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine

5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 103688413) has the molecular formula C10H8Cl3N3S and a molecular weight of 308.62 g/mol. Its IUPAC name is 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID103688413
Molecular FormulaC10H8Cl3N3S
Molecular Weight308.62 g/mol
Exact Mass306.95
IUPAC Name5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCc2c(Cl)ccc(Cl)c2Cl)s1
InChIInChI=1S/C10H8Cl3N3S/c1-5-15-16-10(17-5)14-4-6-7(11)2-3-8(12)9(6)13/h2-3H,4H2,1H3,(H,14,16)
InChIKeyVVHZBQPOYVPVLJ-UHFFFAOYSA-N
XLogP4.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine (CID 103688413) is 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine is Cc1nnc(NCc2c(Cl)ccc(Cl)c2Cl)s1.
What is the InChIKey of 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VVHZBQPOYVPVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3N3S/c1-5-15-16-10(17-5)14-4-6-7(11)2-3-8(12)9(6)13/h2-3H,4H2,1H3,(H,14,16).
What are the key properties of 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine?
5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 308.62 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2,3,6-trichlorophenyl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103688413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).