3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol

C14H15N3OS2 — CID 63737154

IUPAC3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCN(C)c1nnc(SCc2ccc(C#CCO)cc2)s1
InChIInChI=1S/C14H15N3OS2/c1-17(2)13-15-16-14(20-13)19-10-12-7-5-11(6-8-12)4-3-9-18/h5-8,18H,9-10H2,1-2H3
InChIKeyFWTPEIVKXMDKAT-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.24
Rot. Bonds4

About 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 63737154) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID63737154
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCN(C)c1nnc(SCc2ccc(C#CCO)cc2)s1
InChIInChI=1S/C14H15N3OS2/c1-17(2)13-15-16-14(20-13)19-10-12-7-5-11(6-8-12)4-3-9-18/h5-8,18H,9-10H2,1-2H3
InChIKeyFWTPEIVKXMDKAT-UHFFFAOYSA-N
XLogP2.24
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 63739211
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
CID 106794286
3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 54974382
5-[[4-(aminomethyl)-2-chlorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 102669150
5-[(6-chloropyridazin-3-yl)methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 104514387
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 79822181
[6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-pyridinyl]methanol
CID 80651531
3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 55053995
5-[3-[4-(aminomethyl)phenoxy]propylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63736966
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carbohydrazide
CID 63736840
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64611286
3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383344

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 63737154) is 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol is CN(C)c1nnc(SCc2ccc(C#CCO)cc2)s1.
What is the InChIKey of 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is FWTPEIVKXMDKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-17(2)13-15-16-14(20-13)19-10-12-7-5-11(6-8-12)4-3-9-18/h5-8,18H,9-10H2,1-2H3.
What are the key properties of 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 305.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63737154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).