1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea

C12H16N6O2S — CID 95782860

IUPAC1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc([C@H](O)CNC(=O)Nc2nnc(C3CC3)s2)cn1
InChIInChI=1S/C12H16N6O2S/c1-18-6-8(4-14-18)9(19)5-13-11(20)15-12-17-16-10(21-12)7-2-3-7/h4,6-7,9,19H,2-3,5H2,1H3,(H2,13,15,17,20)/t9-/m1/s1
InChIKeyXHEUHCVUHHDNJW-SECBINFHSA-N
MW308.37 g/mol
LogP1.00
Rot. Bonds5

About 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea

1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 95782860) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID95782860
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCn1cc([C@H](O)CNC(=O)Nc2nnc(C3CC3)s2)cn1
InChIInChI=1S/C12H16N6O2S/c1-18-6-8(4-14-18)9(19)5-13-11(20)15-12-17-16-10(21-12)7-2-3-7/h4,6-7,9,19H,2-3,5H2,1H3,(H2,13,15,17,20)/t9-/m1/s1
InChIKeyXHEUHCVUHHDNJW-SECBINFHSA-N
XLogP1.00
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea (CID 95782860) is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea is Cn1cc([C@H](O)CNC(=O)Nc2nnc(C3CC3)s2)cn1.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is XHEUHCVUHHDNJW-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-18-6-8(4-14-18)9(19)5-13-11(20)15-12-17-16-10(21-12)7-2-3-7/h4,6-7,9,19H,2-3,5H2,1H3,(H2,13,15,17,20)/t9-/m1/s1.
What are the key properties of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea?
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 308.37 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 95782860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).