1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C14H17N5O2S2 — CID 2100953

IUPAC1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCC(C)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C14H17N5O2S2/c1-10(2)17-14(22)18-11-4-6-12(7-5-11)23(20,21)19-13-15-8-3-9-16-13/h3-10H,1-2H3,(H,15,16,19)(H2,17,18,22)
InChIKeyWAWMBQAGURAIPY-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.97
Rot. Bonds5

About 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 2100953) has the molecular formula C14H17N5O2S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID2100953
Molecular FormulaC14H17N5O2S2
Molecular Weight351.46 g/mol
Exact Mass351.08
IUPAC Name1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESCC(C)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C14H17N5O2S2/c1-10(2)17-14(22)18-11-4-6-12(7-5-11)23(20,21)19-13-15-8-3-9-16-13/h3-10H,1-2H3,(H,15,16,19)(H2,17,18,22)
InChIKeyWAWMBQAGURAIPY-UHFFFAOYSA-N
XLogP1.97
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.97
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-[1-(3,4-dimethylphenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19675023
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209285
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653510
1-(3-acetylphenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209520
1-[(1S)-1-(1-adamantyl)butyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 27087793
1-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2207623
tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
CID 17378668
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
(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
1,1-dihexyl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653425

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 2100953) is 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is CC(C)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is WAWMBQAGURAIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S2/c1-10(2)17-14(22)18-11-4-6-12(7-5-11)23(20,21)19-13-15-8-3-9-16-13/h3-10H,1-2H3,(H,15,16,19)(H2,17,18,22).
What are the key properties of 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 351.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 2100953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).