1-(2-methylsulfonylethyl)-3-phenylthiourea

C10H14N2O2S2 — CID 48839854

IUPAC1-(2-methylsulfonylethyl)-3-phenylthiourea
SMILESCS(=O)(=O)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C10H14N2O2S2/c1-16(13,14)8-7-11-10(15)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12,15)
InChIKeySRVMDWRXNPTQRF-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.02
Rot. Bonds4

About 1-(2-methylsulfonylethyl)-3-phenylthiourea

1-(2-methylsulfonylethyl)-3-phenylthiourea (PubChem CID 48839854) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-3-phenylthiourea
PubChem CID48839854
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name1-(2-methylsulfonylethyl)-3-phenylthiourea
SMILESCS(=O)(=O)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C10H14N2O2S2/c1-16(13,14)8-7-11-10(15)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12,15)
InChIKeySRVMDWRXNPTQRF-UHFFFAOYSA-N
XLogP1.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.02
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-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-(2-methylsulfonylethylamino)-N-phenylacetamide
CID 54935124
4-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206132
1-ethylsulfonyl-3-phenylthiourea
CID 138725873
sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
CID 24905947
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-[2-(methylsulfamoyl)ethyl]-3-phenylurea
CID 110292892
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-3-phenylthiourea?
The IUPAC name of 1-(2-methylsulfonylethyl)-3-phenylthiourea (CID 48839854) is 1-(2-methylsulfonylethyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-methylsulfonylethyl)-3-phenylthiourea is CS(=O)(=O)CCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-(2-methylsulfonylethyl)-3-phenylthiourea?
The InChIKey is SRVMDWRXNPTQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-16(13,14)8-7-11-10(15)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,11,12,15).
What are the key properties of 1-(2-methylsulfonylethyl)-3-phenylthiourea?
1-(2-methylsulfonylethyl)-3-phenylthiourea has a molecular weight of 258.37 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-3-phenylthiourea is sourced from PubChem (CID 48839854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).