1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea

C11H13N5O2S3 — CID 25048375

IUPAC1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C11H13N5O2S3/c1-7-14-15-11(20-7)16-21(17,18)9-5-3-8(4-6-9)13-10(19)12-2/h3-6H,1-2H3,(H,15,16)(H2,12,13,19)
InChIKeyBNCDWZLVZPTHHG-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.56
Rot. Bonds4

About 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea

1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea (PubChem CID 25048375) has the molecular formula C11H13N5O2S3 and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
PubChem CID25048375
Molecular FormulaC11H13N5O2S3
Molecular Weight343.46 g/mol
Exact Mass343.02
IUPAC Name1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C11H13N5O2S3/c1-7-14-15-11(20-7)16-21(17,18)9-5-3-8(4-6-9)13-10(19)12-2/h3-6H,1-2H3,(H,15,16)(H2,12,13,19)
InChIKeyBNCDWZLVZPTHHG-UHFFFAOYSA-N
XLogP1.56
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 174831503
2-hydroxy-2-oxoacetate;[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]azanium
CID 139147987
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25048882
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25043272
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25044463
2-cyclohexylsulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide
CID 25034833
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25048892
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25036410
[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25042244
2-[(4-chlorophenyl)sulfonylamino]-4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 16944742

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea (CID 25048375) is 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea is CNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1.
What is the InChIKey of 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
The InChIKey is BNCDWZLVZPTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S3/c1-7-14-15-11(20-7)16-21(17,18)9-5-3-8(4-6-9)13-10(19)12-2/h3-6H,1-2H3,(H,15,16)(H2,12,13,19).
What are the key properties of 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea has a molecular weight of 343.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 25048375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).