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

C13H19N7O4S4 — CID 11385765

IUPAC1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
SMILESCN(C)CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C13H19N7O4S4/c1-20(2)8-7-15-11(25)16-9-3-5-10(6-4-9)28(23,24)19-12-17-18-13(26-12)27(14,21)22/h3-6H,7-8H2,1-2H3,(H,17,19)(H2,14,21,22)(H2,15,16,25)
InChIKeyVEYVECZRBNJMJV-UHFFFAOYSA-N
MW465.61 g/mol
LogP-0.17
Rot. Bonds8

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

1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea (PubChem CID 11385765) has the molecular formula C13H19N7O4S4 and a molecular weight of 465.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
PubChem CID11385765
Molecular FormulaC13H19N7O4S4
Molecular Weight465.61 g/mol
Exact Mass465.04
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea
SMILESCN(C)CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C13H19N7O4S4/c1-20(2)8-7-15-11(25)16-9-3-5-10(6-4-9)28(23,24)19-12-17-18-13(26-12)27(14,21)22/h3-6H,7-8H2,1-2H3,(H,17,19)(H2,14,21,22)(H2,15,16,25)
InChIKeyVEYVECZRBNJMJV-UHFFFAOYSA-N
XLogP-0.17
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea (CID 11385765) is 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea is CN(C)CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
The InChIKey is VEYVECZRBNJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O4S4/c1-20(2)8-7-15-11(25)16-9-3-5-10(6-4-9)28(23,24)19-12-17-18-13(26-12)27(14,21)22/h3-6H,7-8H2,1-2H3,(H,17,19)(H2,14,21,22)(H2,15,16,25).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea has a molecular weight of 465.61 g/mol, XLogP of -0.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 11385765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).