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

C21H23N5O2S2 — CID 19675023

IUPAC1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C
InChIInChI=1S/C21H23N5O2S2/c1-14-5-6-17(13-15(14)2)16(3)24-21(29)25-18-7-9-19(10-8-18)30(27,28)26-20-22-11-4-12-23-20/h4-13,16H,1-3H3,(H,22,23,26)(H2,24,25,29)
InChIKeyFUTMTXQLDGIUIY-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.94
Rot. Bonds6

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

1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 19675023) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID19675023
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C
InChIInChI=1S/C21H23N5O2S2/c1-14-5-6-17(13-15(14)2)16(3)24-21(29)25-18-7-9-19(10-8-18)30(27,28)26-20-22-11-4-12-23-20/h4-13,16H,1-3H3,(H,22,23,26)(H2,24,25,29)
InChIKeyFUTMTXQLDGIUIY-UHFFFAOYSA-N
XLogP3.94
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
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-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
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-prop-2-enoxyphenyl)thiourea
CID 133216429
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100729537
1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653510
1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 27087793
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43907900

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 19675023) is 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is Cc1ccc(C(C)NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1C.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is FUTMTXQLDGIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-14-5-6-17(13-15(14)2)16(3)24-21(29)25-18-7-9-19(10-8-18)30(27,28)26-20-22-11-4-12-23-20/h4-13,16H,1-3H3,(H,22,23,26)(H2,24,25,29).
What are the key properties of 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 441.58 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 19675023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).