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

C7H12ClN3S — CID 65208522

IUPACN-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCC(CCl)Nc1nnc(C)s1
InChIInChI=1S/C7H12ClN3S/c1-3-6(4-8)9-7-11-10-5(2)12-7/h6H,3-4H2,1-2H3,(H,9,11)
InChIKeyGRAHURBMJUOVRT-UHFFFAOYSA-N
MW205.71 g/mol
LogP2.28
Rot. Bonds4

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

N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 65208522) has the molecular formula C7H12ClN3S and a molecular weight of 205.71 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID65208522
Molecular FormulaC7H12ClN3S
Molecular Weight205.71 g/mol
Exact Mass205.04
IUPAC NameN-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCC(CCl)Nc1nnc(C)s1
InChIInChI=1S/C7H12ClN3S/c1-3-6(4-8)9-7-11-10-5(2)12-7/h6H,3-4H2,1-2H3,(H,9,11)
InChIKeyGRAHURBMJUOVRT-UHFFFAOYSA-N
XLogP2.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 52.28
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-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine (CID 65208522) is N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine is CCC(CCl)Nc1nnc(C)s1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is GRAHURBMJUOVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3S/c1-3-6(4-8)9-7-11-10-5(2)12-7/h6H,3-4H2,1-2H3,(H,9,11).
What are the key properties of N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine?
N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 205.71 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 65208522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).