N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine

C11H20ClN3S — CID 43408568

IUPACN-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1nnsc1Cl
InChIInChI=1S/C11H20ClN3S/c1-3-5-7-15(8-6-4-2)9-10-11(12)16-14-13-10/h3-9H2,1-2H3
InChIKeyPESXMENWICUWBU-UHFFFAOYSA-N
MW261.82 g/mol
LogP3.59
Rot. Bonds8

About N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine

N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine (PubChem CID 43408568) has the molecular formula C11H20ClN3S and a molecular weight of 261.82 g/mol. Its IUPAC name is N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine
PubChem CID43408568
Molecular FormulaC11H20ClN3S
Molecular Weight261.82 g/mol
Exact Mass261.11
IUPAC NameN-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1nnsc1Cl
InChIInChI=1S/C11H20ClN3S/c1-3-5-7-15(8-6-4-2)9-10-11(12)16-14-13-10/h3-9H2,1-2H3
InChIKeyPESXMENWICUWBU-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine (CID 43408568) is N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine is CCCCN(CCCC)Cc1nnsc1Cl.
What is the InChIKey of N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine?
The InChIKey is PESXMENWICUWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3S/c1-3-5-7-15(8-6-4-2)9-10-11(12)16-14-13-10/h3-9H2,1-2H3.
What are the key properties of N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine?
N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine has a molecular weight of 261.82 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(5-chlorothiadiazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 43408568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).