4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline

C10H10ClN3S2 — CID 80607688

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline
SMILESCc1cc(SCc2nnc(Cl)s2)ccc1N
InChIInChI=1S/C10H10ClN3S2/c1-6-4-7(2-3-8(6)12)15-5-9-13-14-10(11)16-9/h2-4H,5,12H2,1H3
InChIKeyIVFNQZYYLALEDN-UHFFFAOYSA-N
MW271.80 g/mol
LogP3.37
Rot. Bonds3

About 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline (PubChem CID 80607688) has the molecular formula C10H10ClN3S2 and a molecular weight of 271.80 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline
PubChem CID80607688
Molecular FormulaC10H10ClN3S2
Molecular Weight271.80 g/mol
Exact Mass271.00
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline
SMILESCc1cc(SCc2nnc(Cl)s2)ccc1N
InChIInChI=1S/C10H10ClN3S2/c1-6-4-7(2-3-8(6)12)15-5-9-13-14-10(11)16-9/h2-4H,5,12H2,1H3
InChIKeyIVFNQZYYLALEDN-UHFFFAOYSA-N
XLogP3.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline (CID 80607688) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline is Cc1cc(SCc2nnc(Cl)s2)ccc1N.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline?
The InChIKey is IVFNQZYYLALEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S2/c1-6-4-7(2-3-8(6)12)15-5-9-13-14-10(11)16-9/h2-4H,5,12H2,1H3.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline has a molecular weight of 271.80 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 80607688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).