1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C21H37N5O3S2 — CID 5156184

IUPAC1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCN(C)CCCN(CCCN(C)C)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H37N5O3S2/c1-23(2)11-5-13-25(14-6-12-24(3)4)21(30)22-19-7-9-20(10-8-19)31(27,28)26-15-17-29-18-16-26/h7-10H,5-6,11-18H2,1-4H3,(H,22,30)
InChIKeyWHRPCEIJMUDYLN-UHFFFAOYSA-N
MW471.69 g/mol
LogP1.61
Rot. Bonds11

About 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 5156184) has the molecular formula C21H37N5O3S2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID5156184
Molecular FormulaC21H37N5O3S2
Molecular Weight471.69 g/mol
Exact Mass471.23
IUPAC Name1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCN(C)CCCN(CCCN(C)C)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H37N5O3S2/c1-23(2)11-5-13-25(14-6-12-24(3)4)21(30)22-19-7-9-20(10-8-19)31(27,28)26-15-17-29-18-16-26/h7-10H,5-6,11-18H2,1-4H3,(H,22,30)
InChIKeyWHRPCEIJMUDYLN-UHFFFAOYSA-N
XLogP1.61
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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-(4-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]sulfonyl}phenyl)acetamide
CID 1298827
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 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 5156184) is 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is CN(C)CCCN(CCCN(C)C)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is WHRPCEIJMUDYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3S2/c1-23(2)11-5-13-25(14-6-12-24(3)4)21(30)22-19-7-9-20(10-8-19)31(27,28)26-15-17-29-18-16-26/h7-10H,5-6,11-18H2,1-4H3,(H,22,30).
What are the key properties of 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 471.69 g/mol, XLogP of 1.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 5156184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).