1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea

C18H21N3O4S2 — CID 42993075

IUPAC1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1
InChIInChI=1S/C18H21N3O4S2/c1-25-14-6-4-5-13(11-14)19-18(26)20-16-12-15(7-8-17(16)22)27(23,24)21-9-2-3-10-21/h4-8,11-12,22H,2-3,9-10H2,1H3,(H2,19,20,26)
InChIKeyRPPBDQLEKUDTOR-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea

1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 42993075) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
PubChem CID42993075
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1
InChIInChI=1S/C18H21N3O4S2/c1-25-14-6-4-5-13(11-14)19-18(26)20-16-12-15(7-8-17(16)22)27(23,24)21-9-2-3-10-21/h4-8,11-12,22H,2-3,9-10H2,1H3,(H2,19,20,26)
InChIKeyRPPBDQLEKUDTOR-UHFFFAOYSA-N
XLogP2.99
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)propanamide
CID 24543222
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3,5-dimethoxybenzamide
CID 27672633
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
N-(3-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385815
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
2-hydroxy-N-(3-methoxyphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43853473
1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 92657606
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea (CID 42993075) is 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1.
What is the InChIKey of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is RPPBDQLEKUDTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-25-14-6-4-5-13(11-14)19-18(26)20-16-12-15(7-8-17(16)22)27(23,24)21-9-2-3-10-21/h4-8,11-12,22H,2-3,9-10H2,1H3,(H2,19,20,26).
What are the key properties of 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea?
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 407.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 42993075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).