1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C18H28N4O3S2 — CID 8624491

IUPAC1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCCCN2CCOCC2)cc1)N1CCCC1
InChIInChI=1S/C18H28N4O3S2/c23-27(24,22-10-1-2-11-22)17-6-4-16(5-7-17)20-18(26)19-8-3-9-21-12-14-25-15-13-21/h4-7H,1-3,8-15H2,(H2,19,20,26)
InChIKeyWUYSZESOJHXMCR-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.48
Rot. Bonds7

About 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 8624491) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID8624491
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCCCN2CCOCC2)cc1)N1CCCC1
InChIInChI=1S/C18H28N4O3S2/c23-27(24,22-10-1-2-11-22)17-6-4-16(5-7-17)20-18(26)19-8-3-9-21-12-14-25-15-13-21/h4-7H,1-3,8-15H2,(H2,19,20,26)
InChIKeyWUYSZESOJHXMCR-UHFFFAOYSA-N
XLogP1.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.48
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-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
1-(3,3-diphenylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3601294
N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55742177
1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
1-[4-(ethylsulfamoyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 17255659
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
CID 4968567
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
1-[2-(3-chlorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271580
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
N-(3-morpholin-4-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2329278

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 8624491) is 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)NCCCN2CCOCC2)cc1)N1CCCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is WUYSZESOJHXMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c23-27(24,22-10-1-2-11-22)17-6-4-16(5-7-17)20-18(26)19-8-3-9-21-12-14-25-15-13-21/h4-7H,1-3,8-15H2,(H2,19,20,26).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 412.58 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 8624491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).