1-dodecyl-3-(4-methylsulfonylphenyl)thiourea

C20H34N2O2S2 — CID 122437166

IUPAC1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H34N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-17-21-20(25)22-18-13-15-19(16-14-18)26(2,23)24/h13-16H,3-12,17H2,1-2H3,(H2,21,22,25)
InChIKeyJBJQJEVKMJJXSE-UHFFFAOYSA-N
MW398.64 g/mol
LogP5.30
Rot. Bonds13

About 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea

1-dodecyl-3-(4-methylsulfonylphenyl)thiourea (PubChem CID 122437166) has the molecular formula C20H34N2O2S2 and a molecular weight of 398.64 g/mol. Its IUPAC name is 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
PubChem CID122437166
Molecular FormulaC20H34N2O2S2
Molecular Weight398.64 g/mol
Exact Mass398.21
IUPAC Name1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H34N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-17-21-20(25)22-18-13-15-19(16-14-18)26(2,23)24/h13-16H,3-12,17H2,1-2H3,(H2,21,22,25)
InChIKeyJBJQJEVKMJJXSE-UHFFFAOYSA-N
XLogP5.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
4-methylsulfonyl-N-nonylaniline
CID 43129285
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea?
The IUPAC name of 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea (CID 122437166) is 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea?
The canonical SMILES for 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea is CCCCCCCCCCCCNC(=S)Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea?
The InChIKey is JBJQJEVKMJJXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-17-21-20(25)22-18-13-15-19(16-14-18)26(2,23)24/h13-16H,3-12,17H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea?
1-dodecyl-3-(4-methylsulfonylphenyl)thiourea has a molecular weight of 398.64 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(4-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 122437166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).