5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C9H7Cl2N3S2 — CID 594499

IUPAC5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
InChIKeyCWHKSVGUSBSCQP-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.72
Rot. Bonds3

About 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 594499) has the molecular formula C9H7Cl2N3S2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID594499
Molecular FormulaC9H7Cl2N3S2
Molecular Weight292.22 g/mol
Exact Mass290.95
IUPAC Name5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
InChIKeyCWHKSVGUSBSCQP-UHFFFAOYSA-N
XLogP3.72
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 594499) is 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CWHKSVGUSBSCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13).
What are the key properties of 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 292.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 594499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).