1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea

C18H22N4O5S2 — CID 135521436

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O
InChIInChI=1S/C18H22N4O5S2/c1-22(2)29(24,25)14-7-5-6-13(10-14)20-18(28)21-19-11-12-8-15(26-3)17(23)16(9-12)27-4/h5-11,23H,1-4H3,(H2,20,21,28)/b19-11+
InChIKeyVEVVVECBGNJWDH-YBFXNURJSA-N
MW438.53 g/mol
LogP1.98
Rot. Bonds7

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 135521436) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID135521436
Molecular FormulaC18H22N4O5S2
Molecular Weight438.53 g/mol
Exact Mass438.10
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O
InChIInChI=1S/C18H22N4O5S2/c1-22(2)29(24,25)14-7-5-6-13(10-14)20-18(28)21-19-11-12-8-15(26-3)17(23)16(9-12)27-4/h5-11,23H,1-4H3,(H2,20,21,28)/b19-11+
InChIKeyVEVVVECBGNJWDH-YBFXNURJSA-N
XLogP1.98
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135441799
1-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
CID 9620768
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-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 135691086
3,4,5-Trimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7575253
1-(4-Piperidin-1-ylsulfonylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 4337257
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-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 9616239
3,4,5-Trimethoxybenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
CID 9656449
1-(4-methylphenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9674411

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea (CID 135521436) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc(OC)c1O.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is VEVVVECBGNJWDH-YBFXNURJSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-22(2)29(24,25)14-7-5-6-13(10-14)20-18(28)21-19-11-12-8-15(26-3)17(23)16(9-12)27-4/h5-11,23H,1-4H3,(H2,20,21,28)/b19-11+.
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 438.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135521436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).