1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C23H35N5O2S2 — CID 19653425

IUPAC1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCCCCCN(CCCCCC)C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C23H35N5O2S2/c1-3-5-7-9-18-28(19-10-8-6-4-2)23(31)26-20-12-14-21(15-13-20)32(29,30)27-22-24-16-11-17-25-22/h11-17H,3-10,18-19H2,1-2H3,(H,26,31)(H,24,25,27)
InChIKeyLNURVJSEPAQIBJ-UHFFFAOYSA-N
MW477.70 g/mol
LogP5.44
Rot. Bonds14

About 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 19653425) has the molecular formula C23H35N5O2S2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID19653425
Molecular FormulaC23H35N5O2S2
Molecular Weight477.70 g/mol
Exact Mass477.22
IUPAC Name1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCCCCCN(CCCCCC)C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C23H35N5O2S2/c1-3-5-7-9-18-28(19-10-8-6-4-2)23(31)26-20-12-14-21(15-13-20)32(29,30)27-22-24-16-11-17-25-22/h11-17H,3-10,18-19H2,1-2H3,(H,26,31)(H,24,25,27)
InChIKeyLNURVJSEPAQIBJ-UHFFFAOYSA-N
XLogP5.44
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653510
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
N-[4-(didodecylcarbamothioylamino)anilino]formamide
CID 88765061
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
1,1-dibutyl-3-phenylthiourea
CID 3101699
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
4-(dimethylsulfamoyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 4671821
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623

Frequently Asked Questions

What is the IUPAC name of 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 19653425) is 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is CCCCCCN(CCCCCC)C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is LNURVJSEPAQIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S2/c1-3-5-7-9-18-28(19-10-8-6-4-2)23(31)26-20-12-14-21(15-13-20)32(29,30)27-22-24-16-11-17-25-22/h11-17H,3-10,18-19H2,1-2H3,(H,26,31)(H,24,25,27).
What are the key properties of 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 477.70 g/mol, XLogP of 5.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19653425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).