1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea

C16H19N3O3S2 — CID 119059665

IUPAC1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)N(Cc1ccccc1)Cc1nccs1
InChIInChI=1S/C16H19N3O3S2/c20-16(18-14-6-9-24(21,22)12-14)19(11-15-17-7-8-23-15)10-13-4-2-1-3-5-13/h1-5,7-8,14H,6,9-12H2,(H,18,20)
InChIKeyNNVJPNFOSLEDNC-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.04
Rot. Bonds5

About 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea

1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 119059665) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID119059665
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea
SMILESO=C(NC1CCS(=O)(=O)C1)N(Cc1ccccc1)Cc1nccs1
InChIInChI=1S/C16H19N3O3S2/c20-16(18-14-6-9-24(21,22)12-14)19(11-15-17-7-8-23-15)10-13-4-2-1-3-5-13/h1-5,7-8,14H,6,9-12H2,(H,18,20)
InChIKeyNNVJPNFOSLEDNC-UHFFFAOYSA-N
XLogP2.04
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(5-oxo-1-propylpyrrolidin-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea
CID 122558093
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-benzyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 50960994
1-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45192521
(3S)-N-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
CID 99939311
(2S)-2-[benzyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 51684158
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
1-benzyl-3-[[(2S)-4-methylmorpholin-2-yl]methyl]-1-(1,3-thiazol-2-ylmethyl)urea
CID 125436994
N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylthiophene-2-carboxamide
CID 95574609
N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanecarboxamide
CID 42780816

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea (CID 119059665) is 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea is O=C(NC1CCS(=O)(=O)C1)N(Cc1ccccc1)Cc1nccs1.
What is the InChIKey of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is NNVJPNFOSLEDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c20-16(18-14-6-9-24(21,22)12-14)19(11-15-17-7-8-23-15)10-13-4-2-1-3-5-13/h1-5,7-8,14H,6,9-12H2,(H,18,20).
What are the key properties of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea?
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 365.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 119059665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).