1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

C16H22N4O2S — CID 110010407

IUPAC1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(c1ccccc1)c1nnc(NC(=O)N(C)C(C)CO)s1
InChIInChI=1S/C16H22N4O2S/c1-4-13(12-8-6-5-7-9-12)14-18-19-15(23-14)17-16(22)20(3)11(2)10-21/h5-9,11,13,21H,4,10H2,1-3H3,(H,17,19,22)
InChIKeyKLMJPGMKYCXHQJ-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.92
Rot. Bonds6

About 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 110010407) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID110010407
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(c1ccccc1)c1nnc(NC(=O)N(C)C(C)CO)s1
InChIInChI=1S/C16H22N4O2S/c1-4-13(12-8-6-5-7-9-12)14-18-19-15(23-14)17-16(22)20(3)11(2)10-21/h5-9,11,13,21H,4,10H2,1-3H3,(H,17,19,22)
InChIKeyKLMJPGMKYCXHQJ-UHFFFAOYSA-N
XLogP2.92
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxyethyl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
CID 111431679
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
1-methyl-1-[(1R)-1-phenylethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51945486
1-(2-hydroxyethyl)-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]-1-prop-2-enylurea
CID 111424041
2-methoxy-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1389058
4-chloro-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1327524
N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 929372
3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1401373
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 112825287
3-chloro-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1390679
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]oxolane-3-carboxamide
CID 56782378
(3R)-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]oxolane-3-carboxamide
CID 95614654

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea (CID 110010407) is 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea is CCC(c1ccccc1)c1nnc(NC(=O)N(C)C(C)CO)s1.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is KLMJPGMKYCXHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-13(12-8-6-5-7-9-12)14-18-19-15(23-14)17-16(22)20(3)11(2)10-21/h5-9,11,13,21H,4,10H2,1-3H3,(H,17,19,22).
What are the key properties of 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?
1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 334.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-1-methyl-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 110010407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).