1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea

C15H22ClN3O3S2 — CID 8668652

IUPAC1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C15H22ClN3O3S2/c1-2-3-6-17-15(23)18-12-4-5-13(16)14(11-12)24(20,21)19-7-9-22-10-8-19/h4-5,11H,2-3,6-10H2,1H3,(H2,17,18,23)
InChIKeyIUPSFLKBWVZXPU-UHFFFAOYSA-N
MW391.95 g/mol
LogP2.45
Rot. Bonds6

About 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea

1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 8668652) has the molecular formula C15H22ClN3O3S2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID8668652
Molecular FormulaC15H22ClN3O3S2
Molecular Weight391.95 g/mol
Exact Mass391.08
IUPAC Name1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C15H22ClN3O3S2/c1-2-3-6-17-15(23)18-12-4-5-13(16)14(11-12)24(20,21)19-7-9-22-10-8-19/h4-5,11H,2-3,6-10H2,1H3,(H2,17,18,23)
InChIKeyIUPSFLKBWVZXPU-UHFFFAOYSA-N
XLogP2.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680401
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-pentoxybenzamide
CID 55343091
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 4597385
N-(4-butylphenyl)-4-chloro-3-morpholin-4-ylsulfonylbenzamide
CID 26639213
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetamide
CID 4070556
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
(4-methyl-3-morpholin-4-ylsulfonylphenyl)thiourea
CID 169358512
2-(4-chloro-3-ethylphenoxy)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 16545129
N-butyl-4-chloro-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 52539969
2-ethyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)hexanamide
CID 46549642
2-[[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 16555054
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea (CID 8668652) is 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea is CCCCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is IUPSFLKBWVZXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3S2/c1-2-3-6-17-15(23)18-12-4-5-13(16)14(11-12)24(20,21)19-7-9-22-10-8-19/h4-5,11H,2-3,6-10H2,1H3,(H2,17,18,23).
What are the key properties of 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea?
1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 391.95 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 8668652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).