1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

C18H24N4O3S — CID 125169583

IUPAC1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S/c1-13-17(14(2)21(3)20-13)19-18(23)22(11-15-7-5-4-6-8-15)16-9-10-26(24,25)12-16/h4-8,16H,9-12H2,1-3H3,(H,19,23)/t16-/m1/s1
InChIKeyVZCIGPFIVBXFAP-MRXNPFEDSA-N
MW376.48 g/mol
LogP2.26
Rot. Bonds4

About 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea

1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 125169583) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID125169583
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N4O3S/c1-13-17(14(2)21(3)20-13)19-18(23)22(11-15-7-5-4-6-8-15)16-9-10-26(24,25)12-16/h4-8,16H,9-12H2,1-3H3,(H,19,23)/t16-/m1/s1
InChIKeyVZCIGPFIVBXFAP-MRXNPFEDSA-N
XLogP2.26
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea with MolForge

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
CID 18883799
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 41014358
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 99939004
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94824957
3-(1,5-dimethylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108813418
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 125169583) is 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is Cc1nn(C)c(C)c1NC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is VZCIGPFIVBXFAP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-17(14(2)21(3)20-13)19-18(23)22(11-15-7-5-4-6-8-15)16-9-10-26(24,25)12-16/h4-8,16H,9-12H2,1-3H3,(H,19,23)/t16-/m1/s1.
What are the key properties of 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 376.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 125169583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).