1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea

C19H23N3O3S2 — CID 4270469

IUPAC1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C19H23N3O3S2/c1-25-18-11-10-16(27(23,24)22-12-6-3-7-13-22)14-17(18)21-19(26)20-15-8-4-2-5-9-15/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H2,20,21,26)
InChIKeyLZRWHNDTDUWOTN-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.68
Rot. Bonds5

About 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea

1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea (PubChem CID 4270469) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
PubChem CID4270469
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C19H23N3O3S2/c1-25-18-11-10-16(27(23,24)22-12-6-3-7-13-22)14-17(18)21-19(26)20-15-8-4-2-5-9-15/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H2,20,21,26)
InChIKeyLZRWHNDTDUWOTN-UHFFFAOYSA-N
XLogP3.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
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-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
CID 42993075
1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 100567287
3-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 24636057
3-(benzenesulfonamido)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46771385
2-fluoro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4799979
2-iodo-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 38020238
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea?
The IUPAC name of 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea (CID 4270469) is 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea is COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea?
The InChIKey is LZRWHNDTDUWOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-25-18-11-10-16(27(23,24)22-12-6-3-7-13-22)14-17(18)21-19(26)20-15-8-4-2-5-9-15/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3,(H2,20,21,26).
What are the key properties of 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea?
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea has a molecular weight of 405.55 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea is sourced from PubChem (CID 4270469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).