1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea

C14H20N4O2S — CID 154869840

IUPAC1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
SMILESO=C(Nc1nc(C2CC2)ns1)N[C@@H]1C[C@H]2C[C@@H]1C[C@H]2CO
InChIInChI=1S/C14H20N4O2S/c19-6-10-4-9-3-8(10)5-11(9)15-13(20)17-14-16-12(18-21-14)7-1-2-7/h7-11,19H,1-6H2,(H2,15,16,17,18,20)/t8-,9-,10+,11-/m1/s1
InChIKeyGDFJKGHGRSMIOP-CHWFTXMASA-N
MW308.41 g/mol
LogP1.94
Rot. Bonds4

About 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea

1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 154869840) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID154869840
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
SMILESO=C(Nc1nc(C2CC2)ns1)N[C@@H]1C[C@H]2C[C@@H]1C[C@H]2CO
InChIInChI=1S/C14H20N4O2S/c19-6-10-4-9-3-8(10)5-11(9)15-13(20)17-14-16-12(18-21-14)7-1-2-7/h7-11,19H,1-6H2,(H2,15,16,17,18,20)/t8-,9-,10+,11-/m1/s1
InChIKeyGDFJKGHGRSMIOP-CHWFTXMASA-N
XLogP1.94
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea with MolForge

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Related Compounds

1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 166262534
[(1R,2R)-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]cyclopropyl]methanol
CID 130758092
N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)thietane-3-carboxamide
CID 154866943
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]urea
CID 166244060
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(2-oxopiperidin-4-yl)methyl]urea
CID 154847218
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 166244061
2-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl]ethanol
CID 133496128
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 65272703
N-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]acetamide
CID 65271621
1-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-2-methylpropane-1,2-diamine
CID 115303698
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
CID 65270826
N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-2-(2-oxopiperidin-1-yl)acetamide
CID 166245439

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea (CID 154869840) is 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea is O=C(Nc1nc(C2CC2)ns1)N[C@@H]1C[C@H]2C[C@@H]1C[C@H]2CO.
What is the InChIKey of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is GDFJKGHGRSMIOP-CHWFTXMASA-N. The full InChI is InChI=1S/C14H20N4O2S/c19-6-10-4-9-3-8(10)5-11(9)15-13(20)17-14-16-12(18-21-14)7-1-2-7/h7-11,19H,1-6H2,(H2,15,16,17,18,20)/t8-,9-,10+,11-/m1/s1.
What are the key properties of 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 308.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 154869840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).