1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C13H21N3O2S2 — CID 8619665

IUPAC1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCC[C@@H](C)NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H21N3O2S2/c1-5-10(2)14-13(19)15-11-7-6-8-12(9-11)20(17,18)16(3)4/h6-10H,5H2,1-4H3,(H2,14,15,19)/t10-/m1/s1
InChIKeyXOOOWINOKNBQFA-SNVBAGLBSA-N
MW315.46 g/mol
LogP2.02
Rot. Bonds5

About 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea

1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 8619665) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID8619665
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCC[C@@H](C)NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H21N3O2S2/c1-5-10(2)14-13(19)15-11-7-6-8-12(9-11)20(17,18)16(3)4/h6-10H,5H2,1-4H3,(H2,14,15,19)/t10-/m1/s1
InChIKeyXOOOWINOKNBQFA-SNVBAGLBSA-N
XLogP2.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7765713
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
2-(butan-2-ylamino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 60646929
1-[3-(dimethylsulfamoyl)phenyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8658083
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
CID 8655058
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 8619665) is 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is CC[C@@H](C)NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is XOOOWINOKNBQFA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-5-10(2)14-13(19)15-11-7-6-8-12(9-11)20(17,18)16(3)4/h6-10H,5H2,1-4H3,(H2,14,15,19)/t10-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 315.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 8619665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).