1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea

C12H12N2O2S3 — CID 2306848

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C12H12N2O2S3/c1-9-7-8-11(18-9)19(15,16)14-12(17)13-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,17)
InChIKeyBKXOEXVMUGTTGA-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.73
Rot. Bonds3

About 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea

1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea (PubChem CID 2306848) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea
PubChem CID2306848
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C12H12N2O2S3/c1-9-7-8-11(18-9)19(15,16)14-12(17)13-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,17)
InChIKeyBKXOEXVMUGTTGA-UHFFFAOYSA-N
XLogP2.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfonyl-3-phenylthiourea
CID 138725873
1-(4-ethylphenyl)sulfonyl-3-phenylthiourea
CID 955775
2-benzoyl-N-(5-methylthiophen-2-yl)sulfonylbenzamide
CID 167875203
3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 29298153
N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-sulfonamide
CID 55159229
5-methyl-N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986153
N-(2-hydroxy-2-phenylethyl)-5-methylthiophene-2-sulfonamide
CID 43502482
1-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-phenylthiourea
CID 118713281
5-methyl-N-(2-phenylpropyl)thiophene-2-sulfonamide
CID 47109865
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
N-ethyl-5-methylthiophene-2-sulfonamide
CID 43212959

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea (CID 2306848) is 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea is Cc1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea?
The InChIKey is BKXOEXVMUGTTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c1-9-7-8-11(18-9)19(15,16)14-12(17)13-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,17).
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea?
1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea has a molecular weight of 312.44 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-3-phenylthiourea is sourced from PubChem (CID 2306848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).