1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea

C13H16N4O2S — CID 94024674

IUPAC1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC[C@H](NC(=O)Nc1nncs1)c1ccc(OC)cc1
InChIInChI=1S/C13H16N4O2S/c1-3-11(9-4-6-10(19-2)7-5-9)15-12(18)16-13-17-14-8-20-13/h4-8,11H,3H2,1-2H3,(H2,15,16,17,18)/t11-/m0/s1
InChIKeyKNBMEPQYKXISSI-NSHDSACASA-N
MW292.36 g/mol
LogP2.82
Rot. Bonds5

About 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 94024674) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID94024674
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCC[C@H](NC(=O)Nc1nncs1)c1ccc(OC)cc1
InChIInChI=1S/C13H16N4O2S/c1-3-11(9-4-6-10(19-2)7-5-9)15-12(18)16-13-17-14-8-20-13/h4-8,11H,3H2,1-2H3,(H2,15,16,17,18)/t11-/m0/s1
InChIKeyKNBMEPQYKXISSI-NSHDSACASA-N
XLogP2.82
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]urea
CID 78798433
1-[2-(4-methoxyphenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 30854193
1-[1-(4-methoxyphenyl)propyl]-3-propylurea
CID 133230838
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
2-amino-N-[1-(4-methoxyphenyl)propyl]-2-methylpropanamide
CID 61266584
3-[1-(4-methoxyphenyl)propylcarbamoylamino]-2,2-dimethylpropanamide
CID 87000051
4-(4-methoxyphenyl)-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 49024048
1-(2-hydroxy-3-methylpentyl)-3-[1-(4-methoxyphenyl)propyl]urea
CID 111337836
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[1-(4-methoxyphenyl)propyl]urea
CID 111454052

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 94024674) is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea is CC[C@H](NC(=O)Nc1nncs1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is KNBMEPQYKXISSI-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-11(9-4-6-10(19-2)7-5-9)15-12(18)16-13-17-14-8-20-13/h4-8,11H,3H2,1-2H3,(H2,15,16,17,18)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 292.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 94024674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).