1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C17H22N4O3S — CID 51134095

IUPAC1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCOc1cccc(CN(C(=O)Nc2nncs2)C2CCC(O)CC2)c1
InChIInChI=1S/C17H22N4O3S/c1-24-15-4-2-3-12(9-15)10-21(13-5-7-14(22)8-6-13)17(23)19-16-20-18-11-25-16/h2-4,9,11,13-14,22H,5-8,10H2,1H3,(H,19,20,23)
InChIKeyVDKRJEHGPWWDRN-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.88
Rot. Bonds5

About 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 51134095) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID51134095
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCOc1cccc(CN(C(=O)Nc2nncs2)C2CCC(O)CC2)c1
InChIInChI=1S/C17H22N4O3S/c1-24-15-4-2-3-12(9-15)10-21(13-5-7-14(22)8-6-13)17(23)19-16-20-18-11-25-16/h2-4,9,11,13-14,22H,5-8,10H2,1H3,(H,19,20,23)
InChIKeyVDKRJEHGPWWDRN-UHFFFAOYSA-N
XLogP2.88
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 51134095) is 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea is COc1cccc(CN(C(=O)Nc2nncs2)C2CCC(O)CC2)c1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is VDKRJEHGPWWDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-24-15-4-2-3-12(9-15)10-21(13-5-7-14(22)8-6-13)17(23)19-16-20-18-11-25-16/h2-4,9,11,13-14,22H,5-8,10H2,1H3,(H,19,20,23).
What are the key properties of 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 362.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-1-[(3-methoxyphenyl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 51134095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).