(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide

C10H14BrN3O3S — CID 3056806

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C10H13N3O3S.BrH/c11-10(12)17-3-13-8(14)6-4-1-2-5(16-4)7(6)9(13)15;/h4-7H,1-3H2,(H3,11,12);1H
InChIKeyYCSKSOXKJPEURC-UHFFFAOYSA-N
MW336.21 g/mol
LogP0.31
Rot. Bonds2

About (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide

(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide (PubChem CID 3056806) has the molecular formula C10H14BrN3O3S and a molecular weight of 336.21 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide
PubChem CID3056806
Molecular FormulaC10H14BrN3O3S
Molecular Weight336.21 g/mol
Exact Mass334.99
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C10H13N3O3S.BrH/c11-10(12)17-3-13-8(14)6-4-1-2-5(16-4)7(6)9(13)15;/h4-7H,1-3H2,(H3,11,12);1H
InChIKeyYCSKSOXKJPEURC-UHFFFAOYSA-N
XLogP0.31
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide?
The IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide (CID 3056806) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide?
The InChIKey is YCSKSOXKJPEURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S.BrH/c11-10(12)17-3-13-8(14)6-4-1-2-5(16-4)7(6)9(13)15;/h4-7H,1-3H2,(H3,11,12);1H.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide has a molecular weight of 336.21 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 3056806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).