3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile

C8H11ClN4S — CID 63225612

IUPAC3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1nnsc1Cl
InChIInChI=1S/C8H11ClN4S/c1-6(3-4-10)13(2)5-7-8(9)14-12-11-7/h6H,3,5H2,1-2H3
InChIKeyGLUFSYIRMRWQRK-UHFFFAOYSA-N
MW230.72 g/mol
LogP1.93
Rot. Bonds4

About 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile

3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile (PubChem CID 63225612) has the molecular formula C8H11ClN4S and a molecular weight of 230.72 g/mol. Its IUPAC name is 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile
PubChem CID63225612
Molecular FormulaC8H11ClN4S
Molecular Weight230.72 g/mol
Exact Mass230.04
IUPAC Name3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1nnsc1Cl
InChIInChI=1S/C8H11ClN4S/c1-6(3-4-10)13(2)5-7-8(9)14-12-11-7/h6H,3,5H2,1-2H3
InChIKeyGLUFSYIRMRWQRK-UHFFFAOYSA-N
XLogP1.93
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile (CID 63225612) is 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1nnsc1Cl.
What is the InChIKey of 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile?
The InChIKey is GLUFSYIRMRWQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4S/c1-6(3-4-10)13(2)5-7-8(9)14-12-11-7/h6H,3,5H2,1-2H3.
What are the key properties of 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile?
3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile has a molecular weight of 230.72 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiadiazol-4-yl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 63225612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).