3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea

C17H24N4O2S — CID 95134232

IUPAC3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)N[C@H]1CCCc2c1cnn2CCO
InChIInChI=1S/C17H24N4O2S/c1-12-6-9-24-16(12)11-20(2)17(23)19-14-4-3-5-15-13(14)10-18-21(15)7-8-22/h6,9-10,14,22H,3-5,7-8,11H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyPHMFFSVZSZLFOW-AWEZNQCLSA-N
MW348.47 g/mol
LogP2.46
Rot. Bonds5

About 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea

3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 95134232) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID95134232
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CN(C)C(=O)N[C@H]1CCCc2c1cnn2CCO
InChIInChI=1S/C17H24N4O2S/c1-12-6-9-24-16(12)11-20(2)17(23)19-14-4-3-5-15-13(14)10-18-21(15)7-8-22/h6,9-10,14,22H,3-5,7-8,11H2,1-2H3,(H,19,23)/t14-/m0/s1
InChIKeyPHMFFSVZSZLFOW-AWEZNQCLSA-N
XLogP2.46
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
CID 95134395
1-(2-fluorophenyl)-3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methylurea
CID 97319979
2-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 43695835
3-cyclopropyl-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 47127701
3-cyclohexyl-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 78799786
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylpropanamide
CID 62728115
3-chloro-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,2-dimethylpropanamide
CID 63679207
3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 166180370
(2S)-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidine-2-carboxamide
CID 61156494
4-hydroxy-N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pentanamide
CID 79204522
2-[4-(2-methylpropylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 43752513
N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(prop-2-ynylamino)acetamide
CID 79286729

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea (CID 95134232) is 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CN(C)C(=O)N[C@H]1CCCc2c1cnn2CCO.
What is the InChIKey of 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is PHMFFSVZSZLFOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12-6-9-24-16(12)11-20(2)17(23)19-14-4-3-5-15-13(14)10-18-21(15)7-8-22/h6,9-10,14,22H,3-5,7-8,11H2,1-2H3,(H,19,23)/t14-/m0/s1.
What are the key properties of 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea?
3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 348.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 95134232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).