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

C13H21N3O3S2 — CID 7765713

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@H](CO)NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H21N3O3S2/c1-4-10(9-17)14-13(20)15-11-6-5-7-12(8-11)21(18,19)16(2)3/h5-8,10,17H,4,9H2,1-3H3,(H2,14,15,20)/t10-/m1/s1
InChIKeyWPAZLDKSVUAVFP-SNVBAGLBSA-N
MW331.46 g/mol
LogP0.99
Rot. Bonds6

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

1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea (PubChem CID 7765713) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
PubChem CID7765713
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
SMILESCC[C@H](CO)NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C13H21N3O3S2/c1-4-10(9-17)14-13(20)15-11-6-5-7-12(8-11)21(18,19)16(2)3/h5-8,10,17H,4,9H2,1-3H3,(H2,14,15,20)/t10-/m1/s1
InChIKeyWPAZLDKSVUAVFP-SNVBAGLBSA-N
XLogP0.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8619665
1-[3-(dimethylsulfamoyl)phenyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8658083
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
CID 8655058
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
4-[[3-(dimethylsulfamoyl)phenyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 42993002

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea (CID 7765713) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea is CC[C@H](CO)NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
The InChIKey is WPAZLDKSVUAVFP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-4-10(9-17)14-13(20)15-11-6-5-7-12(8-11)21(18,19)16(2)3/h5-8,10,17H,4,9H2,1-3H3,(H2,14,15,20)/t10-/m1/s1.
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea has a molecular weight of 331.46 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea is sourced from PubChem (CID 7765713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).