1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea

C17H27N3O3S2 — CID 8660097

IUPAC1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=S)NC(C)C
InChIInChI=1S/C17H27N3O3S2/c1-13(2)18-17(24)19-15-12-14(8-9-16(15)23-3)25(21,22)20-10-6-4-5-7-11-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,18,19,24)
InChIKeyMLXLMQCQEZEFQW-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.95
Rot. Bonds5

About 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea

1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea (PubChem CID 8660097) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
PubChem CID8660097
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=S)NC(C)C
InChIInChI=1S/C17H27N3O3S2/c1-13(2)18-17(24)19-15-12-14(8-9-16(15)23-3)25(21,22)20-10-6-4-5-7-11-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,18,19,24)
InChIKeyMLXLMQCQEZEFQW-UHFFFAOYSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.95
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-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid
CID 133203564
1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 100567287
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168608663
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
2-methoxy-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28575609

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea (CID 8660097) is 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=S)NC(C)C.
What is the InChIKey of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea?
The InChIKey is MLXLMQCQEZEFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-13(2)18-17(24)19-15-12-14(8-9-16(15)23-3)25(21,22)20-10-6-4-5-7-11-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H2,18,19,24).
What are the key properties of 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea?
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea has a molecular weight of 385.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 8660097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).