1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C16H20N4O3S — CID 94030644

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(-n2cccn2)cc1)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c21-16(18-11-14-6-9-24(22,23)12-14)17-10-13-2-4-15(5-3-13)20-8-1-7-19-20/h1-5,7-8,14H,6,9-12H2,(H2,17,18,21)/t14-/m0/s1
InChIKeyWGDQMUHWCRUFNY-AWEZNQCLSA-N
MW348.43 g/mol
LogP1.11
Rot. Bonds5

About 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 94030644) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID94030644
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(-n2cccn2)cc1)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c21-16(18-11-14-6-9-24(22,23)12-14)17-10-13-2-4-15(5-3-13)20-8-1-7-19-20/h1-5,7-8,14H,6,9-12H2,(H2,17,18,21)/t14-/m0/s1
InChIKeyWGDQMUHWCRUFNY-AWEZNQCLSA-N
XLogP1.11
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94067419
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
CID 94179429
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-4-amine
CID 43778672
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94149449
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
CID 51949005
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94176973
1-amino-N-[(4-pyrazol-1-ylphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119290430
N-[(4-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 119290427
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 94006565
1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
CID 60733553

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 94030644) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is O=C(NCc1ccc(-n2cccn2)cc1)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is WGDQMUHWCRUFNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-16(18-11-14-6-9-24(22,23)12-14)17-10-13-2-4-15(5-3-13)20-8-1-7-19-20/h1-5,7-8,14H,6,9-12H2,(H2,17,18,21)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 348.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 94030644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).