5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine

C12H14ClN3OS2 — CID 154700996

IUPAC5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(OCCCSc2nnc(N)s2)ccc1Cl
InChIInChI=1S/C12H14ClN3OS2/c1-8-7-9(3-4-10(8)13)17-5-2-6-18-12-16-15-11(14)19-12/h3-4,7H,2,5-6H2,1H3,(H2,14,15)
InChIKeyNSNIKLCLVAVWNS-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.64
Rot. Bonds6

About 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 154700996) has the molecular formula C12H14ClN3OS2 and a molecular weight of 315.85 g/mol. Its IUPAC name is 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID154700996
Molecular FormulaC12H14ClN3OS2
Molecular Weight315.85 g/mol
Exact Mass315.03
IUPAC Name5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(OCCCSc2nnc(N)s2)ccc1Cl
InChIInChI=1S/C12H14ClN3OS2/c1-8-7-9(3-4-10(8)13)17-5-2-6-18-12-16-15-11(14)19-12/h3-4,7H,2,5-6H2,1H3,(H2,14,15)
InChIKeyNSNIKLCLVAVWNS-UHFFFAOYSA-N
XLogP3.64
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 154700996) is 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1cc(OCCCSc2nnc(N)s2)ccc1Cl.
What is the InChIKey of 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NSNIKLCLVAVWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS2/c1-8-7-9(3-4-10(8)13)17-5-2-6-18-12-16-15-11(14)19-12/h3-4,7H,2,5-6H2,1H3,(H2,14,15).
What are the key properties of 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 315.85 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-3-methylphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 154700996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).