N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C9H16ClN3S — CID 65278099

IUPACN-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)CN(C)c1nc(C(C)C)ns1
InChIInChI=1S/C9H16ClN3S/c1-6(2)8-11-9(14-12-8)13(4)5-7(3)10/h6-7H,5H2,1-4H3
InChIKeyATVMBJONMKXQSQ-UHFFFAOYSA-N
MW233.77 g/mol
LogP2.72
Rot. Bonds4

About N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65278099) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65278099
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC NameN-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)CN(C)c1nc(C(C)C)ns1
InChIInChI=1S/C9H16ClN3S/c1-6(2)8-11-9(14-12-8)13(4)5-7(3)10/h6-7H,5H2,1-4H3
InChIKeyATVMBJONMKXQSQ-UHFFFAOYSA-N
XLogP2.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 52.72
H-Bond Donors ≤ 50
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-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65278099) is N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(Cl)CN(C)c1nc(C(C)C)ns1.
What is the InChIKey of N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is ATVMBJONMKXQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-6(2)8-11-9(14-12-8)13(4)5-7(3)10/h6-7H,5H2,1-4H3.
What are the key properties of N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 233.77 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65278099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).