[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide

C17H14BrCl2N3O2S — CID 155235340

IUPAC[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2N3O2S.BrH/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H
InChIKeySMIDTBQDRSQNBM-UHFFFAOYSA-N
MW475.20 g/mol
LogP4.43
Rot. Bonds4

About [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide

[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide (PubChem CID 155235340) has the molecular formula C17H14BrCl2N3O2S and a molecular weight of 475.20 g/mol. Its IUPAC name is [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide
PubChem CID155235340
Molecular FormulaC17H14BrCl2N3O2S
Molecular Weight475.20 g/mol
Exact Mass472.94
IUPAC Name[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C17H13Cl2N3O2S.BrH/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H
InChIKeySMIDTBQDRSQNBM-UHFFFAOYSA-N
XLogP4.43
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.20
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The IUPAC name of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide (CID 155235340) is [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The canonical SMILES for [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
The InChIKey is SMIDTBQDRSQNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S.BrH/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H.
What are the key properties of [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide?
[4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide has a molecular weight of 475.20 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,7-dichloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 155235340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).