2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine

C14H20N4OS — CID 143676261

IUPAC2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
SMILESCOc1ccc(Cc2nsc(C(C)(N)C(C)N)n2)cc1
InChIInChI=1S/C14H20N4OS/c1-9(15)14(2,16)13-17-12(18-20-13)8-10-4-6-11(19-3)7-5-10/h4-7,9H,8,15-16H2,1-3H3
InChIKeyYDGWKAVNFNGFCL-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.66
Rot. Bonds5

About 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine

2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine (PubChem CID 143676261) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
PubChem CID143676261
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
SMILESCOc1ccc(Cc2nsc(C(C)(N)C(C)N)n2)cc1
InChIInChI=1S/C14H20N4OS/c1-9(15)14(2,16)13-17-12(18-20-13)8-10-4-6-11(19-3)7-5-10/h4-7,9H,8,15-16H2,1-3H3
InChIKeyYDGWKAVNFNGFCL-UHFFFAOYSA-N
XLogP1.66
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine
CID 90791333
N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65268124
N-[4-[[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]butan-2-yl]-4-methoxybenzenesulfonamide
CID 90991156
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 61375320
4-chloro-6-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-amine
CID 83240227
3-fluoro-3-(4-methoxyphenyl)butan-2-amine
CID 105450720
1-N-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1-(4-methoxyphenyl)sulfonylbutane-1,2-diamine
CID 66878388
(2R)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 134991044
(2S)-1,1-bis(4-methoxyphenyl)propane-1,2-diamine
CID 58794752
3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine
CID 143676361
1-(4-methoxyphenyl)propan-2-ylhydrazine;dihydrochloride
CID 70058414
1-(4-methoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503950

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine (CID 143676261) is 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine is COc1ccc(Cc2nsc(C(C)(N)C(C)N)n2)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
The InChIKey is YDGWKAVNFNGFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(15)14(2,16)13-17-12(18-20-13)8-10-4-6-11(19-3)7-5-10/h4-7,9H,8,15-16H2,1-3H3.
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine?
2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine has a molecular weight of 292.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]butane-2,3-diamine is sourced from PubChem (CID 143676261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).