1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea

C16H26N4O3S — CID 134099261

IUPAC1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea
SMILESCC1NNC(C)C1Sc1ccccc1NC(=O)N(C)CC(O)CO
InChIInChI=1S/C16H26N4O3S/c1-10-15(11(2)19-18-10)24-14-7-5-4-6-13(14)17-16(23)20(3)8-12(22)9-21/h4-7,10-12,15,18-19,21-22H,8-9H2,1-3H3,(H,17,23)
InChIKeyQSEXYYSLKFHPDW-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.85
Rot. Bonds6

About 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea

1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea (PubChem CID 134099261) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea
PubChem CID134099261
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea
SMILESCC1NNC(C)C1Sc1ccccc1NC(=O)N(C)CC(O)CO
InChIInChI=1S/C16H26N4O3S/c1-10-15(11(2)19-18-10)24-14-7-5-4-6-13(14)17-16(23)20(3)8-12(22)9-21/h4-7,10-12,15,18-19,21-22H,8-9H2,1-3H3,(H,17,23)
InChIKeyQSEXYYSLKFHPDW-UHFFFAOYSA-N
XLogP0.85
TPSA96.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(2-methylprop-2-enoxy)phenyl]urea
CID 97284865
1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 97285673
1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea
CID 111859091
3-(2-tert-butylphenyl)-1-(2-hydroxy-3-methoxypropyl)-1-methylurea
CID 110903895
3-(2-fluorophenyl)-1-(2-hydroxypropyl)-1-methylurea
CID 62334084
3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859004
3-[4-(difluoromethoxy)-2-methylphenyl]-1-[(2S)-2,3-dihydroxypropyl]-1-methylurea
CID 125169561
3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636394
N-cyclopropyl-3-[[[(2R)-2,3-dihydroxypropyl]-methylcarbamoyl]amino]-4-methoxybenzamide
CID 97445237
3-(2-chlorophenyl)-1-(2-hydroxy-3-phenylmethoxypropyl)-1-methylurea
CID 47079416
1-(2,3-dihydroxypropyl)-3-(2-methoxyphenyl)-1-methylthiourea
CID 23820427

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea (CID 134099261) is 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea is CC1NNC(C)C1Sc1ccccc1NC(=O)N(C)CC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea?
The InChIKey is QSEXYYSLKFHPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-10-15(11(2)19-18-10)24-14-7-5-4-6-13(14)17-16(23)20(3)8-12(22)9-21/h4-7,10-12,15,18-19,21-22H,8-9H2,1-3H3,(H,17,23).
What are the key properties of 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea?
1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea has a molecular weight of 354.48 g/mol, XLogP of 0.85, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-[2-(3,5-dimethylpyrazolidin-4-yl)sulfanylphenyl]-1-methylurea is sourced from PubChem (CID 134099261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).