1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea

C16H22N4O2S — CID 111107537

IUPAC1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CO)NC(=O)Nc1nnc(C(C)(C)c2ccccc2)s1
InChIInChI=1S/C16H22N4O2S/c1-4-12(10-21)17-14(22)18-15-20-19-13(23-15)16(2,3)11-8-6-5-7-9-11/h5-9,12,21H,4,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyVOUBHBHWPFMCNC-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.76
Rot. Bonds6

About 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea

1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 111107537) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID111107537
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCCC(CO)NC(=O)Nc1nnc(C(C)(C)c2ccccc2)s1
InChIInChI=1S/C16H22N4O2S/c1-4-12(10-21)17-14(22)18-15-20-19-13(23-15)16(2,3)11-8-6-5-7-9-11/h5-9,12,21H,4,10H2,1-3H3,(H2,17,18,20,22)
InChIKeyVOUBHBHWPFMCNC-UHFFFAOYSA-N
XLogP2.76
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(1-hydroxypentan-3-yl)urea
CID 111453168
1-(2-hydroxypentyl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 111474711
3-amino-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119319888
1-(1-hydroxypentan-3-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111452884
3-amino-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide;hydrochloride
CID 119777277
1-amino-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide
CID 119319900
2-amino-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylpropanamide;hydrochloride
CID 120586738
(2S)-2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]butan-1-ol
CID 133434609
1-(1-hydroxybutan-2-yl)-3-thiophen-2-ylurea
CID 108889196
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19196914
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 112825287
3-amino-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]cyclopentane-1-carboxamide
CID 119777248

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea (CID 111107537) is 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea is CCC(CO)NC(=O)Nc1nnc(C(C)(C)c2ccccc2)s1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VOUBHBHWPFMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-12(10-21)17-14(22)18-15-20-19-13(23-15)16(2,3)11-8-6-5-7-9-11/h5-9,12,21H,4,10H2,1-3H3,(H2,17,18,20,22).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 334.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 111107537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).