1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea

C19H25N3O3S2 — CID 43076238

IUPAC1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea
SMILESCCOCCCNC(=S)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C19H25N3O3S2/c1-3-25-13-7-12-20-19(26)21-17-11-10-15(2)18(14-17)27(23,24)22-16-8-5-4-6-9-16/h4-6,8-11,14,22H,3,7,12-13H2,1-2H3,(H2,20,21,26)
InChIKeySVRPWDCULZLMHE-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.51
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea

1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea (PubChem CID 43076238) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea
PubChem CID43076238
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea
SMILESCCOCCCNC(=S)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C19H25N3O3S2/c1-3-25-13-7-12-20-19(26)21-17-11-10-15(2)18(14-17)27(23,24)22-16-8-5-4-6-9-16/h4-6,8-11,14,22H,3,7,12-13H2,1-2H3,(H2,20,21,26)
InChIKeySVRPWDCULZLMHE-UHFFFAOYSA-N
XLogP3.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.51
H-Bond Donors ≤ 53
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-[4-methyl-3-(phenylsulfamoyl)phenyl]-3-(2-methylprop-2-enyl)thiourea
CID 43076252
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
2-amino-N-[4-methyl-3-(phenylsulfamoyl)phenyl]pentanamide
CID 119293447
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 115605178
1-[(4-methoxyphenyl)methyl]-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 42992972
1-(3-ethoxypropyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005271
2-methyl-N-phenylbenzenesulfonamide
CID 3017048
4-methyl-3-(phenylsulfamoyl)-N-propylbenzamide
CID 126412719

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea (CID 43076238) is 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea is CCOCCCNC(=S)Nc1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea?
The InChIKey is SVRPWDCULZLMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-3-25-13-7-12-20-19(26)21-17-11-10-15(2)18(14-17)27(23,24)22-16-8-5-4-6-9-16/h4-6,8-11,14,22H,3,7,12-13H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea?
1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea has a molecular weight of 407.56 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[4-methyl-3-(phenylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 43076238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).