1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea

C14H16F2N4O2S — CID 95041485

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea
SMILESCCOc1cccc([C@H](C)NC(=O)Nc2nnc(C(F)F)s2)c1
InChIInChI=1S/C14H16F2N4O2S/c1-3-22-10-6-4-5-9(7-10)8(2)17-13(21)18-14-20-19-12(23-14)11(15)16/h4-8,11H,3H2,1-2H3,(H2,17,18,20,21)/t8-/m0/s1
InChIKeyLZCSCRBMKRLICQ-QMMMGPOBSA-N
MW342.37 g/mol
LogP3.76
Rot. Bonds6

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea (PubChem CID 95041485) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea
PubChem CID95041485
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea
SMILESCCOc1cccc([C@H](C)NC(=O)Nc2nnc(C(F)F)s2)c1
InChIInChI=1S/C14H16F2N4O2S/c1-3-22-10-6-4-5-9(7-10)8(2)17-13(21)18-14-20-19-12(23-14)11(15)16/h4-8,11H,3H2,1-2H3,(H2,17,18,20,21)/t8-/m0/s1
InChIKeyLZCSCRBMKRLICQ-QMMMGPOBSA-N
XLogP3.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3-ethoxyphenyl)ethyl]-3-(3-fluoro-4-pyridinyl)urea
CID 75506348
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
3-[1-(3-ethoxyphenyl)ethyl]-1,1-diethylurea
CID 60600590
(2S)-N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-(methylamino)propanamide
CID 125458965
2-acetamido-N-[1-(3-ethoxyphenyl)ethyl]acetamide
CID 75418201
N-[1-(3-ethoxyphenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111432554
1-[1-(3-ethoxyphenyl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110909256
trans-(1S,2S)-2-[[(1S)-1-(3-ethoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125132003
5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685225
(2S)-2-amino-N-[(1R)-1-(3-ethoxyphenyl)ethyl]-4-methylpentanamide
CID 124683253
1-(4-methyl-1,3-thiazol-2-yl)-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86989123
1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-[(1R)-1-(3-ethoxyphenyl)ethyl]urea
CID 95344471

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea (CID 95041485) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea is CCOc1cccc([C@H](C)NC(=O)Nc2nnc(C(F)F)s2)c1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea?
The InChIKey is LZCSCRBMKRLICQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-3-22-10-6-4-5-9(7-10)8(2)17-13(21)18-14-20-19-12(23-14)11(15)16/h4-8,11H,3H2,1-2H3,(H2,17,18,20,21)/t8-/m0/s1.
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea has a molecular weight of 342.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]urea is sourced from PubChem (CID 95041485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).