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

C11H20ClN3S — CID 106154768

IUPACN-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(CCl)CCCNc1nc(C(C)C)ns1
InChIInChI=1S/C11H20ClN3S/c1-8(2)10-14-11(16-15-10)13-6-4-5-9(3)7-12/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyMKUWBXUGRKCZEA-UHFFFAOYSA-N
MW261.82 g/mol
LogP3.73
Rot. Bonds7

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

N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 106154768) has the molecular formula C11H20ClN3S and a molecular weight of 261.82 g/mol. Its IUPAC name is N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID106154768
Molecular FormulaC11H20ClN3S
Molecular Weight261.82 g/mol
Exact Mass261.11
IUPAC NameN-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(CCl)CCCNc1nc(C(C)C)ns1
InChIInChI=1S/C11H20ClN3S/c1-8(2)10-14-11(16-15-10)13-6-4-5-9(3)7-12/h8-9H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyMKUWBXUGRKCZEA-UHFFFAOYSA-N
XLogP3.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 107320621
3-propan-2-yl-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269095
N-(5-methylsulfanylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 104925633
N-(2-methylsulfanylethyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65274566
N'-methyl-N'-phenyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 65270963
4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
CID 65270163
N-(5-chloro-4-methylpentyl)-1,3,4-thiadiazol-2-amine
CID 106154566
N-(3-phenoxypropyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65276914
N-(3-phenylbutyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65274259
N-[3-(4-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133358721
N-(4-chloropentyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 106124940
N-propan-2-yl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 113247405

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 106154768) is N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(CCl)CCCNc1nc(C(C)C)ns1.
What is the InChIKey of N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is MKUWBXUGRKCZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3S/c1-8(2)10-14-11(16-15-10)13-6-4-5-9(3)7-12/h8-9H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 261.82 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106154768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).