N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine

C13H18N4S — CID 14556396

IUPACN',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1nnc(-c2ccccc2)s1
InChIInChI=1S/C13H18N4S/c1-17(2)10-6-9-14-13-16-15-12(18-13)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,16)
InChIKeyBGGWMVVOTJVGOC-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.57
Rot. Bonds6

About N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine

N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine (PubChem CID 14556396) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine
PubChem CID14556396
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine
SMILESCN(C)CCCNc1nnc(-c2ccccc2)s1
InChIInChI=1S/C13H18N4S/c1-17(2)10-6-9-14-13-16-15-12(18-13)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,16)
InChIKeyBGGWMVVOTJVGOC-UHFFFAOYSA-N
XLogP2.57
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.57
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-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine (CID 14556396) is N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine is CN(C)CCCNc1nnc(-c2ccccc2)s1.
What is the InChIKey of N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine?
The InChIKey is BGGWMVVOTJVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-17(2)10-6-9-14-13-16-15-12(18-13)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,14,16).
What are the key properties of N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine has a molecular weight of 262.38 g/mol, XLogP of 2.57, 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-phenyl-1,3,4-thiadiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 14556396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).