1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea

C17H19N5O2S2 — CID 5198195

IUPAC1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C17H19N5O2S2/c1-11-4-7-14(26(23,24)22(2)3)9-15(11)20-17(25)19-13-6-5-12-10-18-21-16(12)8-13/h4-10H,1-3H3,(H,18,21)(H2,19,20,25)
InChIKeyUYCJOXZCDMIETO-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.93
Rot. Bonds4

About 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea (PubChem CID 5198195) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea
PubChem CID5198195
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C17H19N5O2S2/c1-11-4-7-14(26(23,24)22(2)3)9-15(11)20-17(25)19-13-6-5-12-10-18-21-16(12)8-13/h4-10H,1-3H3,(H,18,21)(H2,19,20,25)
InChIKeyUYCJOXZCDMIETO-UHFFFAOYSA-N
XLogP2.93
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea (CID 5198195) is 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea?
The InChIKey is UYCJOXZCDMIETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-11-4-7-14(26(23,24)22(2)3)9-15(11)20-17(25)19-13-6-5-12-10-18-21-16(12)8-13/h4-10H,1-3H3,(H,18,21)(H2,19,20,25).
What are the key properties of 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea?
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea has a molecular weight of 389.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 5198195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).