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

C8H14ClN3S — CID 65277799

IUPACN-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CCCCl)c1ncns1
InChIInChI=1S/C8H14ClN3S/c1-7(2)12(5-3-4-9)8-10-6-11-13-8/h6-7H,3-5H2,1-2H3
InChIKeyDSDDAZXIRAHONR-UHFFFAOYSA-N
MW219.74 g/mol
LogP2.38
Rot. Bonds5

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

N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65277799) has the molecular formula C8H14ClN3S and a molecular weight of 219.74 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65277799
Molecular FormulaC8H14ClN3S
Molecular Weight219.74 g/mol
Exact Mass219.06
IUPAC NameN-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CCCCl)c1ncns1
InChIInChI=1S/C8H14ClN3S/c1-7(2)12(5-3-4-9)8-10-6-11-13-8/h6-7H,3-5H2,1-2H3
InChIKeyDSDDAZXIRAHONR-UHFFFAOYSA-N
XLogP2.38
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 52.38
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-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65277799) is N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)N(CCCCl)c1ncns1.
What is the InChIKey of N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is DSDDAZXIRAHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3S/c1-7(2)12(5-3-4-9)8-10-6-11-13-8/h6-7H,3-5H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 219.74 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65277799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).