N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride

C16H26Cl2N4S — CID 3080435

IUPACN',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride
SMILESCc1cc(C)c(-c2nnc(NCCCN(C)C)s2)c(C)c1.Cl.Cl
InChIInChI=1S/C16H24N4S.2ClH/c1-11-9-12(2)14(13(3)10-11)15-18-19-16(21-15)17-7-6-8-20(4)5;;/h9-10H,6-8H2,1-5H3,(H,17,19);2*1H
InChIKeyOYNPTEZOFXNYRE-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.34
Rot. Bonds6

About N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride

N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride (PubChem CID 3080435) has the molecular formula C16H26Cl2N4S and a molecular weight of 377.39 g/mol. Its IUPAC name is N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride
PubChem CID3080435
Molecular FormulaC16H26Cl2N4S
Molecular Weight377.39 g/mol
Exact Mass376.13
IUPAC NameN',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride
SMILESCc1cc(C)c(-c2nnc(NCCCN(C)C)s2)c(C)c1.Cl.Cl
InChIInChI=1S/C16H24N4S.2ClH/c1-11-9-12(2)14(13(3)10-11)15-18-19-16(21-15)17-7-6-8-20(4)5;;/h9-10H,6-8H2,1-5H3,(H,17,19);2*1H
InChIKeyOYNPTEZOFXNYRE-UHFFFAOYSA-N
XLogP4.34
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride (CID 3080435) is N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride is Cc1cc(C)c(-c2nnc(NCCCN(C)C)s2)c(C)c1.Cl.Cl.
What is the InChIKey of N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride?
The InChIKey is OYNPTEZOFXNYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S.2ClH/c1-11-9-12(2)14(13(3)10-11)15-18-19-16(21-15)17-7-6-8-20(4)5;;/h9-10H,6-8H2,1-5H3,(H,17,19);2*1H.
What are the key properties of N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride?
N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride has a molecular weight of 377.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 3080435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).