1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea

C14H15N3O2S3 — CID 2207406

IUPAC1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H15N3O2S3/c1-21-13-5-3-2-4-12(13)17-14(20)16-10-6-8-11(9-7-10)22(15,18)19/h2-9H,1H3,(H2,15,18,19)(H2,16,17,20)
InChIKeyYINCUMWULRUESF-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.86
Rot. Bonds4

About 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea

1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2207406) has the molecular formula C14H15N3O2S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID2207406
Molecular FormulaC14H15N3O2S3
Molecular Weight353.49 g/mol
Exact Mass353.03
IUPAC Name1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H15N3O2S3/c1-21-13-5-3-2-4-12(13)17-14(20)16-10-6-8-11(9-7-10)22(15,18)19/h2-9H,1H3,(H2,15,18,19)(H2,16,17,20)
InChIKeyYINCUMWULRUESF-UHFFFAOYSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
2,2-diphenyl-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 1300022
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
1-(2-ethylsulfanylphenyl)-3-(4-fluorophenyl)thiourea
CID 100641051
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 19317104
1-(2-methylphenyl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 8684457

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea (CID 2207406) is 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea is CSc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is YINCUMWULRUESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S3/c1-21-13-5-3-2-4-12(13)17-14(20)16-10-6-8-11(9-7-10)22(15,18)19/h2-9H,1H3,(H2,15,18,19)(H2,16,17,20).
What are the key properties of 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 353.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2207406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).