(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate

C17H13N3O3S2 — CID 135572066

IUPAC(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
SMILESO=C1c2ccccc2C(=O)N1CSC(=S)N/N=C/c1ccccc1O
InChIInChI=1S/C17H13N3O3S2/c21-14-8-4-1-5-11(14)9-18-19-17(24)25-10-20-15(22)12-6-2-3-7-13(12)16(20)23/h1-9,21H,10H2,(H,19,24)/b18-9+
InChIKeyVSGKXTCJKPSQMT-GIJQJNRQSA-N
MW371.44 g/mol
LogP2.59
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate

(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate (PubChem CID 135572066) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
PubChem CID135572066
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
SMILESO=C1c2ccccc2C(=O)N1CSC(=S)N/N=C/c1ccccc1O
InChIInChI=1S/C17H13N3O3S2/c21-14-8-4-1-5-11(14)9-18-19-17(24)25-10-20-15(22)12-6-2-3-7-13(12)16(20)23/h1-9,21H,10H2,(H,19,24)/b18-9+
InChIKeyVSGKXTCJKPSQMT-GIJQJNRQSA-N
XLogP2.59
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
CID 135570866
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]amino]acetamide
CID 177478603
2-[(E)-[[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-methylprop-1-enyl]hydrazinylidene]methyl]phenol
CID 166987250
2-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(2-hydroxy-4-prop-2-enylphenyl)methylideneamino]acetamide
CID 136896451
1,1-dichloro-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137178247
3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoate
CID 135683195
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032
1-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-[4-[[(Z)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]piperazin-1-yl]thiourea
CID 135527146
benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate (CID 135572066) is (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate is O=C1c2ccccc2C(=O)N1CSC(=S)N/N=C/c1ccccc1O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
The InChIKey is VSGKXTCJKPSQMT-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c21-14-8-4-1-5-11(14)9-18-19-17(24)25-10-20-15(22)12-6-2-3-7-13(12)16(20)23/h1-9,21H,10H2,(H,19,24)/b18-9+.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate?
(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate has a molecular weight of 371.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 135572066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).