1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea

C19H22BrClN4O4S2 — CID 20612317

IUPAC1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea
SMILESCOC[C@@H]1CCCN1NS(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2ccccc2Br)c1O
InChIInChI=1S/C19H22BrClN4O4S2/c1-29-11-12-5-4-10-25(12)24-31(27,28)18-14(21)8-9-16(17(18)26)23-19(30)22-15-7-3-2-6-13(15)20/h2-3,6-9,12,24,26H,4-5,10-11H2,1H3,(H2,22,23,30)/t12-/m0/s1
InChIKeyYJTWBIOYPFPTJF-LBPRGKRZSA-N
MW549.90 g/mol
LogP3.92
Rot. Bonds7

About 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea

1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea (PubChem CID 20612317) has the molecular formula C19H22BrClN4O4S2 and a molecular weight of 549.90 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea
PubChem CID20612317
Molecular FormulaC19H22BrClN4O4S2
Molecular Weight549.90 g/mol
Exact Mass548.00
IUPAC Name1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea
SMILESCOC[C@@H]1CCCN1NS(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2ccccc2Br)c1O
InChIInChI=1S/C19H22BrClN4O4S2/c1-29-11-12-5-4-10-25(12)24-31(27,28)18-14(21)8-9-16(17(18)26)23-19(30)22-15-7-3-2-6-13(15)20/h2-3,6-9,12,24,26H,4-5,10-11H2,1H3,(H2,22,23,30)/t12-/m0/s1
InChIKeyYJTWBIOYPFPTJF-LBPRGKRZSA-N
XLogP3.92
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.90
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylthiourea
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1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
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1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea
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N-[2-chloro-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 74226134
(2S)-N-(2,4-dichloro-3-methylphenyl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
CID 72929137
1-[4-chloro-3-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
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CID 110754602

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea (CID 20612317) is 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea is COC[C@@H]1CCCN1NS(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2ccccc2Br)c1O.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea?
The InChIKey is YJTWBIOYPFPTJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22BrClN4O4S2/c1-29-11-12-5-4-10-25(12)24-31(27,28)18-14(21)8-9-16(17(18)26)23-19(30)22-15-7-3-2-6-13(15)20/h2-3,6-9,12,24,26H,4-5,10-11H2,1H3,(H2,22,23,30)/t12-/m0/s1.
What are the key properties of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea?
1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea has a molecular weight of 549.90 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 20612317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).