N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine

C8H14ClN3S — CID 106354265

IUPACN-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)C(CCCl)Nc1ncns1
InChIInChI=1S/C8H14ClN3S/c1-6(2)7(3-4-9)12-8-10-5-11-13-8/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyUBTXLYOIHSJBGU-UHFFFAOYSA-N
MW219.74 g/mol
LogP2.60
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine

N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 106354265) has the molecular formula C8H14ClN3S and a molecular weight of 219.74 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine
PubChem CID106354265
Molecular FormulaC8H14ClN3S
Molecular Weight219.74 g/mol
Exact Mass219.06
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)C(CCCl)Nc1ncns1
InChIInChI=1S/C8H14ClN3S/c1-6(2)7(3-4-9)12-8-10-5-11-13-8/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyUBTXLYOIHSJBGU-UHFFFAOYSA-N
XLogP2.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.74
LogP ≤ 52.60
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-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine (CID 106354265) is N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine is CC(C)C(CCCl)Nc1ncns1.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is UBTXLYOIHSJBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3S/c1-6(2)7(3-4-9)12-8-10-5-11-13-8/h5-7H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine?
N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 219.74 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106354265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).