1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C18H30N4O3S2 — CID 2368943

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCN(C)CC(C)(C)CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H30N4O3S2/c1-18(2,14-21(3)4)13-19-17(26)20-15-5-7-16(8-6-15)27(23,24)22-9-11-25-12-10-22/h5-8H,9-14H2,1-4H3,(H2,19,20,26)
InChIKeyITHUOKVEBSSQIY-UHFFFAOYSA-N
MW414.60 g/mol
LogP1.58
Rot. Bonds7

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 2368943) has the molecular formula C18H30N4O3S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID2368943
Molecular FormulaC18H30N4O3S2
Molecular Weight414.60 g/mol
Exact Mass414.18
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCN(C)CC(C)(C)CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H30N4O3S2/c1-18(2,14-21(3)4)13-19-17(26)20-15-5-7-16(8-6-15)27(23,24)22-9-11-25-12-10-22/h5-8H,9-14H2,1-4H3,(H2,19,20,26)
InChIKeyITHUOKVEBSSQIY-UHFFFAOYSA-N
XLogP1.58
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
Carbamic acid, (4-(((3-(4-morpholinyl)propyl)amino)sulfonyl)phenyl)-, ethyl ester
CID 2185728
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
1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 6904123
N1-[4-(piperidinosulfonyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 2803140
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
4-hydroxy-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 943362
N-isobutyryl-N'-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}thiourea
CID 1792526
1-(4-Fluorobenzyl)-3-[4-(morpholin-4-ylsulfonyl)phenyl]thiourea
CID 2210321
N-[4-(4-morpholinylsulfonyl)phenyl]-N'-(2-phenylethyl)thiourea
CID 2212017

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 2368943) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is CN(C)CC(C)(C)CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is ITHUOKVEBSSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S2/c1-18(2,14-21(3)4)13-19-17(26)20-15-5-7-16(8-6-15)27(23,24)22-9-11-25-12-10-22/h5-8H,9-14H2,1-4H3,(H2,19,20,26).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 414.60 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2368943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).