(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate

C13H13N3O2S2 — CID 171975842

IUPAC(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate
SMILESO=C1CCC(=O)N1CSC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C13H13N3O2S2/c17-11-6-7-12(18)16(11)9-20-13(19)15-14-8-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,19)/b14-8+
InChIKeyDXGZHDVHHKWGFC-RIYZIHGNSA-N
MW307.40 g/mol
LogP1.73
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate

(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate (PubChem CID 171975842) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate
PubChem CID171975842
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate
SMILESO=C1CCC(=O)N1CSC(=S)N/N=C/c1ccccc1
InChIInChI=1S/C13H13N3O2S2/c17-11-6-7-12(18)16(11)9-20-13(19)15-14-8-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,19)/b14-8+
InChIKeyDXGZHDVHHKWGFC-RIYZIHGNSA-N
XLogP1.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(E)-(4-methoxyphenyl)methylideneamino]carbamodithioate
CID 21157534
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
[(E)-benzylideneamino]urea
CID 6861419
N-[(E)-benzylideneamino]morpholine-4-carbothioamide
CID 6873170
N-[(E)-benzylideneamino]cyclopentanecarboxamide
CID 139230611
ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate
CID 139079808
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
N-(benzylideneamino)-2-(2-hydroxyphenoxy)acetamide
CID 2308885

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate (CID 171975842) is (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate is O=C1CCC(=O)N1CSC(=S)N/N=C/c1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate?
The InChIKey is DXGZHDVHHKWGFC-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-11-6-7-12(18)16(11)9-20-13(19)15-14-8-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,19)/b14-8+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate?
(2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate has a molecular weight of 307.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)methyl N-[(E)-benzylideneamino]carbamodithioate is sourced from PubChem (CID 171975842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).