1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea

C19H21FN4O4S2 — CID 26739568

IUPAC1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C19H21FN4O4S2/c1-28-13-8-10-14(11-9-13)30(26,27)24-12-4-7-17(24)18(25)22-23-19(29)21-16-6-3-2-5-15(16)20/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,22,25)(H2,21,23,29)/t17-/m0/s1
InChIKeyDMSQSWMGNDQXPU-KRWDZBQOSA-N
MW452.53 g/mol
LogP2.01
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea

1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea (PubChem CID 26739568) has the molecular formula C19H21FN4O4S2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea
PubChem CID26739568
Molecular FormulaC19H21FN4O4S2
Molecular Weight452.53 g/mol
Exact Mass452.10
IUPAC Name1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C19H21FN4O4S2/c1-28-13-8-10-14(11-9-13)30(26,27)24-12-4-7-17(24)18(25)22-23-19(29)21-16-6-3-2-5-15(16)20/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,22,25)(H2,21,23,29)/t17-/m0/s1
InChIKeyDMSQSWMGNDQXPU-KRWDZBQOSA-N
XLogP2.01
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
(2R)-1-(4-methoxyphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 1296474
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
N'-(2-fluorophenyl)-N-[2-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195131
N'-(2-fluorophenyl)-N-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829719
N'-(2-fluorophenyl)-N-[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195135
(2S)-N-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8926953
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
(2R)-N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468405
(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea (CID 26739568) is 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea?
The InChIKey is DMSQSWMGNDQXPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21FN4O4S2/c1-28-13-8-10-14(11-9-13)30(26,27)24-12-4-7-17(24)18(25)22-23-19(29)21-16-6-3-2-5-15(16)20/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,22,25)(H2,21,23,29)/t17-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea has a molecular weight of 452.53 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 26739568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).