1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C19H27N5O2S2 — CID 19653510

IUPAC1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCC(C)N(C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(C)CC
InChIInChI=1S/C19H27N5O2S2/c1-5-14(3)24(15(4)6-2)19(27)22-16-8-10-17(11-9-16)28(25,26)23-18-20-12-7-13-21-18/h7-15H,5-6H2,1-4H3,(H,22,27)(H,20,21,23)
InChIKeyWZCIHXCHUCVGFG-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.87
Rot. Bonds8

About 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 19653510) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID19653510
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCCC(C)N(C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(C)CC
InChIInChI=1S/C19H27N5O2S2/c1-5-14(3)24(15(4)6-2)19(27)22-16-8-10-17(11-9-16)28(25,26)23-18-20-12-7-13-21-18/h7-15H,5-6H2,1-4H3,(H,22,27)(H,20,21,23)
InChIKeyWZCIHXCHUCVGFG-UHFFFAOYSA-N
XLogP3.87
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653425
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209285
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19675023
3-(4-propan-2-ylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19221516
(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
CID 2209033
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 27087793
2-phenoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 3148025
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
2-(5-methylpyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19537212

Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 19653510) is 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is CCC(C)N(C(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(C)CC.
What is the InChIKey of 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is WZCIHXCHUCVGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-5-14(3)24(15(4)6-2)19(27)22-16-8-10-17(11-9-16)28(25,26)23-18-20-12-7-13-21-18/h7-15H,5-6H2,1-4H3,(H,22,27)(H,20,21,23).
What are the key properties of 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 421.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19653510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).