1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea

C16H25N3O4S2 — CID 100567287

IUPAC1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCOCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC
InChIInChI=1S/C16H25N3O4S2/c1-22-11-5-8-17-16(24)18-14-12-13(6-7-15(14)23-2)25(20,21)19-9-3-4-10-19/h6-7,12H,3-5,8-11H2,1-2H3,(H2,17,18,24)
InChIKeyZBWBYOBNTOJOJB-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.80
Rot. Bonds8

About 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 100567287) has the molecular formula C16H25N3O4S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID100567287
Molecular FormulaC16H25N3O4S2
Molecular Weight387.53 g/mol
Exact Mass387.13
IUPAC Name1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESCOCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC
InChIInChI=1S/C16H25N3O4S2/c1-22-11-5-8-17-16(24)18-14-12-13(6-7-15(14)23-2)25(20,21)19-9-3-4-10-19/h6-7,12H,3-5,8-11H2,1-2H3,(H2,17,18,24)
InChIKeyZBWBYOBNTOJOJB-UHFFFAOYSA-N
XLogP1.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
CID 8561853
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
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407925
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3891100
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
2-(4-methoxyphenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92678134

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 100567287) is 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea is COCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC.
What is the InChIKey of 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is ZBWBYOBNTOJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S2/c1-22-11-5-8-17-16(24)18-14-12-13(6-7-15(14)23-2)25(20,21)19-9-3-4-10-19/h6-7,12H,3-5,8-11H2,1-2H3,(H2,17,18,24).
What are the key properties of 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 387.53 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 100567287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).