1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea

C16H20N4O3S — CID 94655336

IUPAC1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
SMILESC[C@H](NC(=O)Nc1nnc(C(C)(C)C)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N4O3S/c1-9(10-5-6-11-12(7-10)23-8-22-11)17-14(21)18-15-20-19-13(24-15)16(2,3)4/h5-7,9H,8H2,1-4H3,(H2,17,18,20,21)/t9-/m0/s1
InChIKeyAYAKWPWMQYMRSK-VIFPVBQESA-N
MW348.43 g/mol
LogP3.45
Rot. Bonds3

About 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 94655336) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID94655336
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea
SMILESC[C@H](NC(=O)Nc1nnc(C(C)(C)C)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H20N4O3S/c1-9(10-5-6-11-12(7-10)23-8-22-11)17-14(21)18-15-20-19-13(24-15)16(2,3)4/h5-7,9H,8H2,1-4H3,(H2,17,18,20,21)/t9-/m0/s1
InChIKeyAYAKWPWMQYMRSK-VIFPVBQESA-N
XLogP3.45
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825059
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 51944913
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea (CID 94655336) is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea is C[C@H](NC(=O)Nc1nnc(C(C)(C)C)s1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is AYAKWPWMQYMRSK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9(10-5-6-11-12(7-10)23-8-22-11)17-14(21)18-15-20-19-13(24-15)16(2,3)4/h5-7,9H,8H2,1-4H3,(H2,17,18,20,21)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea?
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 348.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 94655336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).