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

C16H24N4S — CID 3080436

IUPACN',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCc1cc(C)c(-c2nnc(NCCCN(C)C)s2)c(C)c1
InChIInChI=1S/C16H24N4S/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)
InChIKeyBUCLLOATCUPBCS-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.49
Rot. Bonds6

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

N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (PubChem CID 3080436) has the molecular formula C16H24N4S and a molecular weight of 304.46 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.

Molecular Properties

Compound NameN',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
PubChem CID3080436
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC NameN',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine
SMILESCc1cc(C)c(-c2nnc(NCCCN(C)C)s2)c(C)c1
InChIInChI=1S/C16H24N4S/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)
InChIKeyBUCLLOATCUPBCS-UHFFFAOYSA-N
XLogP3.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.49
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?
The IUPAC name of N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine (CID 3080436) is N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine.
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?
The canonical SMILES for N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine is Cc1cc(C)c(-c2nnc(NCCCN(C)C)s2)c(C)c1.
What is the InChIKey of N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine?
The InChIKey is BUCLLOATCUPBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/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).
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?
N',N'-dimethyl-N-[5-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-yl]propane-1,3-diamine has a molecular weight of 304.46 g/mol, XLogP of 3.49, 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 is sourced from PubChem (CID 3080436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).