1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H25N3O4S2 — CID 100567444

IUPAC1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C17H25N3O4S2/c1-23-16-7-6-14(26(21,22)20-8-2-3-9-20)11-15(16)19-17(25)18-12-13-5-4-10-24-13/h6-7,11,13H,2-5,8-10,12H2,1H3,(H2,18,19,25)/t13-/m1/s1
InChIKeyOVNQTKJJVJOSFD-CYBMUJFWSA-N
MW399.54 g/mol
LogP1.95
Rot. Bonds6

About 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 100567444) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID100567444
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C17H25N3O4S2/c1-23-16-7-6-14(26(21,22)20-8-2-3-9-20)11-15(16)19-17(25)18-12-13-5-4-10-24-13/h6-7,11,13H,2-5,8-10,12H2,1H3,(H2,18,19,25)/t13-/m1/s1
InChIKeyOVNQTKJJVJOSFD-CYBMUJFWSA-N
XLogP1.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
1-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 41152617
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 4312919
1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 100567287
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 24633586
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 8745945

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 100567444) is 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is OVNQTKJJVJOSFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-23-16-7-6-14(26(21,22)20-8-2-3-9-20)11-15(16)19-17(25)18-12-13-5-4-10-24-13/h6-7,11,13H,2-5,8-10,12H2,1H3,(H2,18,19,25)/t13-/m1/s1.
What are the key properties of 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 399.54 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).