1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane

C34H32N12O3S2 — CID 172950131

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane
SMILESC.Cc1cc(O)cc(/C=N/NC(=O)Nc2cccc3nsnc23)c1.O=C(N/N=C/c1ccc(Cn2cccn2)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C18H15N7OS.C15H13N5O2S.CH4/c26-18(21-15-3-1-4-16-17(15)24-27-23-16)22-19-11-13-5-7-14(8-6-13)12-25-10-2-9-20-25;1-9-5-10(7-11(21)6-9)8-16-18-15(22)17-12-3-2-4-13-14(12)20-23-19-13;/h1-11H,12H2,(H2,21,22,26);2-8,21H,1H3,(H2,17,18,22);1H4/b19-11+;16-8+;
InChIKeyODJDLNBBUNWNCV-PASMFWCNSA-N
MW720.85 g/mol
LogP6.59
Rot. Bonds8

About 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane

1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane (PubChem CID 172950131) has the molecular formula C34H32N12O3S2 and a molecular weight of 720.85 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane
PubChem CID172950131
Molecular FormulaC34H32N12O3S2
Molecular Weight720.85 g/mol
Exact Mass720.22
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane
SMILESC.Cc1cc(O)cc(/C=N/NC(=O)Nc2cccc3nsnc23)c1.O=C(N/N=C/c1ccc(Cn2cccn2)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C18H15N7OS.C15H13N5O2S.CH4/c26-18(21-15-3-1-4-16-17(15)24-27-23-16)22-19-11-13-5-7-14(8-6-13)12-25-10-2-9-20-25;1-9-5-10(7-11(21)6-9)8-16-18-15(22)17-12-3-2-4-13-14(12)20-23-19-13;/h1-11H,12H2,(H2,21,22,26);2-8,21H,1H3,(H2,17,18,22);1H4/b19-11+;16-8+;
InChIKeyODJDLNBBUNWNCV-PASMFWCNSA-N
XLogP6.59
TPSA196.59 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane with MolForge

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Related Compounds

1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea
CID 76853683
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea
CID 76853682
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 137206095
1-(3-chloro-2-methylphenyl)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]urea
CID 135545371
N-[(3-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724894
N-[3-(pyrazol-1-ylmethyl)phenyl]-2,1,3-benzothiadiazole-4-carboxamide
CID 42545419
N-[(4-methoxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724961
N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 20931137
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 135688732
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 1268478
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135926159

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane (CID 172950131) is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane is C.Cc1cc(O)cc(/C=N/NC(=O)Nc2cccc3nsnc23)c1.O=C(N/N=C/c1ccc(Cn2cccn2)cc1)Nc1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane?
The InChIKey is ODJDLNBBUNWNCV-PASMFWCNSA-N. The full InChI is InChI=1S/C18H15N7OS.C15H13N5O2S.CH4/c26-18(21-15-3-1-4-16-17(15)24-27-23-16)22-19-11-13-5-7-14(8-6-13)12-25-10-2-9-20-25;1-9-5-10(7-11(21)6-9)8-16-18-15(22)17-12-3-2-4-13-14(12)20-23-19-13;/h1-11H,12H2,(H2,21,22,26);2-8,21H,1H3,(H2,17,18,22);1H4/b19-11+;16-8+;.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane?
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane has a molecular weight of 720.85 g/mol, XLogP of 6.59, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane is sourced from PubChem (CID 172950131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).