N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine

C13H16Cl2N4S — CID 14556415

IUPACN-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nnc(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H16Cl2N4S/c1-19(2)7-3-6-16-13-18-17-12(20-13)10-5-4-9(14)8-11(10)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyHRJIICISMTYZGZ-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.88
Rot. Bonds6

About N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 14556415) has the molecular formula C13H16Cl2N4S and a molecular weight of 331.27 g/mol. Its IUPAC name is N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID14556415
Molecular FormulaC13H16Cl2N4S
Molecular Weight331.27 g/mol
Exact Mass330.05
IUPAC NameN-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nnc(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H16Cl2N4S/c1-19(2)7-3-6-16-13-18-17-12(20-13)10-5-4-9(14)8-11(10)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyHRJIICISMTYZGZ-UHFFFAOYSA-N
XLogP3.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.88
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-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 14556415) is N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nnc(-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is HRJIICISMTYZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4S/c1-19(2)7-3-6-16-13-18-17-12(20-13)10-5-4-9(14)8-11(10)15/h4-5,8H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 331.27 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 14556415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).