3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea

C16H27N3O4S2 — CID 4220534

IUPAC3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea
SMILESCOCCN(CCOC)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C16H27N3O4S2/c1-13-6-7-14(25(20,21)18(2)3)12-15(13)17-16(24)19(8-10-22-4)9-11-23-5/h6-7,12H,8-11H2,1-5H3,(H,17,24)
InChIKeyCHDSBIKKBNSYHS-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.54
Rot. Bonds9

About 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea

3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea (PubChem CID 4220534) has the molecular formula C16H27N3O4S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea
PubChem CID4220534
Molecular FormulaC16H27N3O4S2
Molecular Weight389.54 g/mol
Exact Mass389.14
IUPAC Name3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea
SMILESCOCCN(CCOC)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C16H27N3O4S2/c1-13-6-7-14(25(20,21)18(2)3)12-15(13)17-16(24)19(8-10-22-4)9-11-23-5/h6-7,12H,8-11H2,1-5H3,(H,17,24)
InChIKeyCHDSBIKKBNSYHS-UHFFFAOYSA-N
XLogP1.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-(Dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea
CID 3964071
1-[5-[(2,4-Dimethylphenyl)sulfamoyl]-2-methylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 4845546
N-[4-(4-morpholinylsulfonyl)phenyl]-N'-(2-phenylethyl)thiourea
CID 2212017
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2,3-dihydroindole-1-carbothioamide
CID 3383184
1-[3-(Azepan-1-ylsulfonyl)phenyl]-3-[5-(diethylsulfamoyl)-2-methylphenyl]thiourea
CID 3389110
3-[5-(Dimethylsulfamoyl)-2-methylphenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 4045019
1-Butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4289470
N-[3-(dimethylsulfamoyl)phenyl]-2,3-dihydroindole-1-carbothioamide
CID 4338124
1-(4-Methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5135209
N-[5-(diethylsulfamoyl)-2-methylphenyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 5948984
1-(2-Morpholin-4-ylethyl)-3-[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]thiourea
CID 44401857
1-[5-(Dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea
CID 3255634

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea (CID 4220534) is 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea is COCCN(CCOC)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea?
The InChIKey is CHDSBIKKBNSYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S2/c1-13-6-7-14(25(20,21)18(2)3)12-15(13)17-16(24)19(8-10-22-4)9-11-23-5/h6-7,12H,8-11H2,1-5H3,(H,17,24).
What are the key properties of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea?
3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea has a molecular weight of 389.54 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1,1-bis(2-methoxyethyl)thiourea is sourced from PubChem (CID 4220534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).