N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C13H17N3OS3 — CID 7969896

IUPACN-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCc2ccc(SC)cc2)s1
InChIInChI=1S/C13H17N3OS3/c1-17-8-7-14-12-15-16-13(20-12)19-9-10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyVXJJXGXDAZGREO-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.61
Rot. Bonds8

About N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 7969896) has the molecular formula C13H17N3OS3 and a molecular weight of 327.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID7969896
Molecular FormulaC13H17N3OS3
Molecular Weight327.50 g/mol
Exact Mass327.05
IUPAC NameN-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCc2ccc(SC)cc2)s1
InChIInChI=1S/C13H17N3OS3/c1-17-8-7-14-12-15-16-13(20-12)19-9-10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyVXJJXGXDAZGREO-UHFFFAOYSA-N
XLogP3.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
CID 7965312
5-[(6-amino-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 119050665
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4819245
N-(2-methoxyethyl)-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 43043669
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30108495
5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
CID 110826943
N-(3-fluorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7965254
5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 55479428
1-(3,4-dimethoxyphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7965296
5-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 60514341

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 7969896) is N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SCc2ccc(SC)cc2)s1.
What is the InChIKey of N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VXJJXGXDAZGREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS3/c1-17-8-7-14-12-15-16-13(20-12)19-9-10-3-5-11(18-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15).
What are the key properties of N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 327.50 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7969896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).