1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C18H29N3O4S2 — CID 3531117

IUPAC1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCCCOCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H29N3O4S2/c1-2-3-12-24-13-4-9-19-18(26)20-16-5-7-17(8-6-16)27(22,23)21-10-14-25-15-11-21/h5-8H,2-4,9-15H2,1H3,(H2,19,20,26)
InChIKeyDQJXNYHAAKBNSK-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.20
Rot. Bonds10

About 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 3531117) has the molecular formula C18H29N3O4S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID3531117
Molecular FormulaC18H29N3O4S2
Molecular Weight415.58 g/mol
Exact Mass415.16
IUPAC Name1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCCCOCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H29N3O4S2/c1-2-3-12-24-13-4-9-19-18(26)20-16-5-7-17(8-6-16)27(22,23)21-10-14-25-15-11-21/h5-8H,2-4,9-15H2,1H3,(H2,19,20,26)
InChIKeyDQJXNYHAAKBNSK-UHFFFAOYSA-N
XLogP2.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.20
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

N-(4-{[3-(morpholin-4-yl)propyl]sulfamoyl}phenyl)acetamide
CID 2144799
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
1-[3-[(2-Fluorophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3499709
N-(4-(4-Morpholinylsulfonyl)phenyl)acetamide
CID 88976
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 943362
Ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
1-(4-Fluorobenzyl)-3-[4-(morpholin-4-ylsulfonyl)phenyl]thiourea
CID 2210321
N-[4-(4-morpholinylsulfonyl)phenyl]-N'-(2-phenylethyl)thiourea
CID 2212017
1-(Tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
4-({[(3-Isopropoxypropyl)amino]carbothioyl}amino)benzenesulfonamide
CID 2716725

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 3531117) is 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is CCCCOCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is DQJXNYHAAKBNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S2/c1-2-3-12-24-13-4-9-19-18(26)20-16-5-7-17(8-6-16)27(22,23)21-10-14-25-15-11-21/h5-8H,2-4,9-15H2,1H3,(H2,19,20,26).
What are the key properties of 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 415.58 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 3531117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).