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

C16H20N4O3S — CID 94067419

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESO=C(NCc1cnn(-c2ccccc2)c1)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c21-16(17-8-13-6-7-24(22,23)12-13)18-9-14-10-19-20(11-14)15-4-2-1-3-5-15/h1-5,10-11,13H,6-9,12H2,(H2,17,18,21)/t13-/m0/s1
InChIKeyRFBVVZOTPLDPNJ-ZDUSSCGKSA-N
MW348.43 g/mol
LogP1.11
Rot. Bonds5

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

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (PubChem CID 94067419) 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-[(1-phenylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
PubChem CID94067419
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
SMILESO=C(NCc1cnn(-c2ccccc2)c1)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O3S/c21-16(17-8-13-6-7-24(22,23)12-13)18-9-14-10-19-20(11-14)15-4-2-1-3-5-15/h1-5,10-11,13H,6-9,12H2,(H2,17,18,21)/t13-/m0/s1
InChIKeyRFBVVZOTPLDPNJ-ZDUSSCGKSA-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-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 99792880
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
1-[(1-hydroxycyclohexyl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 110936520
3-(hydroxymethyl)-N-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 111443610
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
N-[(1-methylpiperidin-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 167828406
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 66008582
(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
CID 8962417
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94176973
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152365
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021405

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea (CID 94067419) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea is O=C(NCc1cnn(-c2ccccc2)c1)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
The InChIKey is RFBVVZOTPLDPNJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-16(17-8-13-6-7-24(22,23)12-13)18-9-14-10-19-20(11-14)15-4-2-1-3-5-15/h1-5,10-11,13H,6-9,12H2,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)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-[(1-phenylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 94067419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).