1-(4-ethylphenyl)sulfonyl-3-phenylthiourea

C15H16N2O2S2 — CID 955775

IUPAC1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
SMILESCCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-2-12-8-10-14(11-9-12)21(18,19)17-15(20)16-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,16,17,20)
InChIKeyHQEGBBLRQUEPOS-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea

1-(4-ethylphenyl)sulfonyl-3-phenylthiourea (PubChem CID 955775) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
PubChem CID955775
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
SMILESCCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-2-12-8-10-14(11-9-12)21(18,19)17-15(20)16-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,16,17,20)
InChIKeyHQEGBBLRQUEPOS-UHFFFAOYSA-N
XLogP2.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
1-ethylsulfonyl-3-phenylthiourea
CID 138725873
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea
CID 4566400
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890
1-[4-(2-acridin-9-ylhydrazinyl)phenyl]sulfonyl-3-phenylthiourea
CID 155810324
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-[4-[3,5-bis(trifluoromethyl)-1,2,4-triazol-4-yl]phenyl]sulfonyl-3-phenylthiourea
CID 56601076
2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
CID 174393157
N-[4-[(4-ethylphenyl)sulfamoyl]phenyl]acetamide
CID 798958
1-(benzenesulfonyl)-N-(4-ethylphenyl)formamide
CID 4118590
sodium;1-(benzenesulfonyl)-3-(3,5-dichlorophenyl)thiourea;hydride
CID 173361364

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea (CID 955775) is 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea is CCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea?
The InChIKey is HQEGBBLRQUEPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-2-12-8-10-14(11-9-12)21(18,19)17-15(20)16-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,16,17,20).
What are the key properties of 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea?
1-(4-ethylphenyl)sulfonyl-3-phenylthiourea has a molecular weight of 320.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-3-phenylthiourea is sourced from PubChem (CID 955775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).