N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine

C11H20ClN3S — CID 107205342

IUPACN-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(C)CCCCCCl)n1
InChIInChI=1S/C11H20ClN3S/c1-3-7-10-13-11(16-14-10)15(2)9-6-4-5-8-12/h3-9H2,1-2H3
InChIKeyYRVOKCXHWVGHAY-UHFFFAOYSA-N
MW261.82 g/mol
LogP3.34
Rot. Bonds8

About N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine

N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 107205342) has the molecular formula C11H20ClN3S and a molecular weight of 261.82 g/mol. Its IUPAC name is N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID107205342
Molecular FormulaC11H20ClN3S
Molecular Weight261.82 g/mol
Exact Mass261.11
IUPAC NameN-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(N(C)CCCCCCl)n1
InChIInChI=1S/C11H20ClN3S/c1-3-7-10-13-11(16-14-10)15(2)9-6-4-5-8-12/h3-9H2,1-2H3
InChIKeyYRVOKCXHWVGHAY-UHFFFAOYSA-N
XLogP3.34
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 53.34
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine (CID 107205342) is N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(N(C)CCCCCCl)n1.
What is the InChIKey of N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is YRVOKCXHWVGHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3S/c1-3-7-10-13-11(16-14-10)15(2)9-6-4-5-8-12/h3-9H2,1-2H3.
What are the key properties of N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine?
N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 261.82 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentyl)-N-methyl-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107205342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).