1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea

C16H18N4O3S2 — CID 3663640

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NN=Cc2cccc(O)c2)c1
InChIInChI=1S/C16H18N4O3S2/c1-20(2)25(22,23)15-8-4-6-13(10-15)18-16(24)19-17-11-12-5-3-7-14(21)9-12/h3-11,21H,1-2H3,(H2,18,19,24)
InChIKeyZRSAVKRTSKDRLT-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.96
Rot. Bonds5

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 3663640) has the molecular formula C16H18N4O3S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea
PubChem CID3663640
Molecular FormulaC16H18N4O3S2
Molecular Weight378.48 g/mol
Exact Mass378.08
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NN=Cc2cccc(O)c2)c1
InChIInChI=1S/C16H18N4O3S2/c1-20(2)25(22,23)15-8-4-6-13(10-15)18-16(24)19-17-11-12-5-3-7-14(21)9-12/h3-11,21H,1-2H3,(H2,18,19,24)
InChIKeyZRSAVKRTSKDRLT-UHFFFAOYSA-N
XLogP1.96
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 5207424
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-methoxyphenyl)methylideneamino]thiourea
CID 9645239
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135521510
1-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 135676268
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 135684269
1-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 135691086
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 9630101
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135401313
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
CID 135521436
2-[(E)-(6-Oxocyclohexa-2,4-dien-1-ylidene)methyl]-N-[4-(piperidine-1-sulfonyl)phenyl]hydrazine-1-carbothioamide
CID 135488762
1-(3-Hydroxybenzylidene)-4-phenyl-3-thiosemicarbazide
CID 5391885
(2E)-2-(3-hydroxybenzylidene)-N-phenylhydrazinecarbothioamide
CID 6862756

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea (CID 3663640) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NN=Cc2cccc(O)c2)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is ZRSAVKRTSKDRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S2/c1-20(2)25(22,23)15-8-4-6-13(10-15)18-16(24)19-17-11-12-5-3-7-14(21)9-12/h3-11,21H,1-2H3,(H2,18,19,24).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 378.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(3-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3663640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).