3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine

C15H22N4S — CID 66879276

IUPAC3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(CCN)Nc1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C15H22N4S/c1-3-13(8-9-16)17-15-18-14(19-20-15)10-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10,16H2,1-2H3,(H,17,18,19)
InChIKeyBCDNUEMWOCSVAK-UHFFFAOYSA-N
MW290.44 g/mol
LogP2.98
Rot. Bonds7

About 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine

3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (PubChem CID 66879276) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
PubChem CID66879276
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine
SMILESCCC(CCN)Nc1nc(Cc2ccc(C)cc2)ns1
InChIInChI=1S/C15H22N4S/c1-3-13(8-9-16)17-15-18-14(19-20-15)10-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10,16H2,1-2H3,(H,17,18,19)
InChIKeyBCDNUEMWOCSVAK-UHFFFAOYSA-N
XLogP2.98
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The IUPAC name of 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine (CID 66879276) is 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine.
What is the SMILES notation for 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The canonical SMILES for 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is CCC(CCN)Nc1nc(Cc2ccc(C)cc2)ns1.
What is the InChIKey of 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
The InChIKey is BCDNUEMWOCSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-13(8-9-16)17-15-18-14(19-20-15)10-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10,16H2,1-2H3,(H,17,18,19).
What are the key properties of 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine?
3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine has a molecular weight of 290.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pentane-1,3-diamine is sourced from PubChem (CID 66879276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).