1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine

C13H17ClN4S — CID 143676340

IUPAC1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(N)C(N)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C13H17ClN4S/c1-2-10(15)12(16)13-17-11(18-19-13)7-8-3-5-9(14)6-4-8/h3-6,10,12H,2,7,15-16H2,1H3
InChIKeyUVVSPUFYRJVTBG-UHFFFAOYSA-N
MW296.83 g/mol
LogP2.52
Rot. Bonds5

About 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine

1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (PubChem CID 143676340) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
PubChem CID143676340
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine
SMILESCCC(N)C(N)c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C13H17ClN4S/c1-2-10(15)12(16)13-17-11(18-19-13)7-8-3-5-9(14)6-4-8/h3-6,10,12H,2,7,15-16H2,1H3
InChIKeyUVVSPUFYRJVTBG-UHFFFAOYSA-N
XLogP2.52
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The IUPAC name of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine (CID 143676340) is 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is CCC(N)C(N)c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
The InChIKey is UVVSPUFYRJVTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-2-10(15)12(16)13-17-11(18-19-13)7-8-3-5-9(14)6-4-8/h3-6,10,12H,2,7,15-16H2,1H3.
What are the key properties of 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine?
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine has a molecular weight of 296.83 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-1,2-diamine is sourced from PubChem (CID 143676340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).