N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine

C10H10ClN3S — CID 65029463

IUPACN-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESClCCc1ccc(Nc2nncs2)cc1
InChIInChI=1S/C10H10ClN3S/c11-6-5-8-1-3-9(4-2-8)13-10-14-12-7-15-10/h1-4,7H,5-6H2,(H,13,14)
InChIKeyRZPVZJBXPGLZDB-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.06
Rot. Bonds4

About N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine

N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 65029463) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID65029463
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC NameN-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESClCCc1ccc(Nc2nncs2)cc1
InChIInChI=1S/C10H10ClN3S/c11-6-5-8-1-3-9(4-2-8)13-10-14-12-7-15-10/h1-4,7H,5-6H2,(H,13,14)
InChIKeyRZPVZJBXPGLZDB-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 65029463) is N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine is ClCCc1ccc(Nc2nncs2)cc1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is RZPVZJBXPGLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c11-6-5-8-1-3-9(4-2-8)13-10-14-12-7-15-10/h1-4,7H,5-6H2,(H,13,14).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine?
N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 239.73 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 65029463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).