1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

C12H14ClN3OS2 — CID 47148653

IUPAC1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESCCNc1nnc(SCC(O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3OS2/c1-2-14-11-15-16-12(19-11)18-7-10(17)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3,(H,14,15)
InChIKeyDJAHTBUCVVRFGV-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.45
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol

1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (PubChem CID 47148653) has the molecular formula C12H14ClN3OS2 and a molecular weight of 315.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
PubChem CID47148653
Molecular FormulaC12H14ClN3OS2
Molecular Weight315.85 g/mol
Exact Mass315.03
IUPAC Name1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
SMILESCCNc1nnc(SCC(O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H14ClN3OS2/c1-2-14-11-15-16-12(19-11)18-7-10(17)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3,(H,14,15)
InChIKeyDJAHTBUCVVRFGV-UHFFFAOYSA-N
XLogP3.45
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-hydroxyethyl]benzonitrile
CID 110885224
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanol
CID 47148704
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 71901728
5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 18130788
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
5-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 33080782
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41457712
1-(4-chlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanol
CID 110884759
(2S)-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(4-methoxyphenoxy)propan-2-ol
CID 30661617
5-[(6-chloro-2-pyridinyl)methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 119042084
(2R)-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanenitrile
CID 9379597
N-[1-(4-chlorophenyl)ethyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 78811979

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol (CID 47148653) is 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is CCNc1nnc(SCC(O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
The InChIKey is DJAHTBUCVVRFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS2/c1-2-14-11-15-16-12(19-11)18-7-10(17)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3,(H,14,15).
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol?
1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol has a molecular weight of 315.85 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol is sourced from PubChem (CID 47148653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).