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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Related Compounds

CID 65271610
CID 65271610
CID 65271648
CID 65271648
CID 65271727
CID 65271727
CID 65274098
CID 65274098
CID 65274450
CID 65274450
CID 65276602
CID 65276602
CID 65277217
CID 65277217
CID 65277273
CID 65277273
CID 65277350
CID 65277350
CID 65277403
CID 65277403
CID 65277406
CID 65277406
CID 65277473
CID 65277473

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).