5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C10H13ClN6OS2 — CID 63737475

IUPAC5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCCOc1nc(Cl)nc(Sc2nnc(N(C)C)s2)n1
InChIInChI=1S/C10H13ClN6OS2/c1-4-5-18-7-12-6(11)13-8(14-7)19-10-16-15-9(20-10)17(2)3/h4-5H2,1-3H3
InChIKeyNBUMJCYYKKVTQB-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.38
Rot. Bonds6

About 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 63737475) has the molecular formula C10H13ClN6OS2 and a molecular weight of 332.84 g/mol. Its IUPAC name is 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID63737475
Molecular FormulaC10H13ClN6OS2
Molecular Weight332.84 g/mol
Exact Mass332.03
IUPAC Name5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCCOc1nc(Cl)nc(Sc2nnc(N(C)C)s2)n1
InChIInChI=1S/C10H13ClN6OS2/c1-4-5-18-7-12-6(11)13-8(14-7)19-10-16-15-9(20-10)17(2)3/h4-5H2,1-3H3
InChIKeyNBUMJCYYKKVTQB-UHFFFAOYSA-N
XLogP2.38
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 63737475) is 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CCCOc1nc(Cl)nc(Sc2nnc(N(C)C)s2)n1.
What is the InChIKey of 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NBUMJCYYKKVTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6OS2/c1-4-5-18-7-12-6(11)13-8(14-7)19-10-16-15-9(20-10)17(2)3/h4-5H2,1-3H3.
What are the key properties of 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 332.84 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 63737475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).