1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea

C16H11Cl3N4O2S — CID 3001145

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea
SMILESO=C1c2c(Cl)ccc(Cl)c2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H11Cl3N4O2S/c17-8-1-4-11(21-7-8)22-16(26)20-5-6-23-14(24)12-9(18)2-3-10(19)13(12)15(23)25/h1-4,7H,5-6H2,(H2,20,21,22,26)
InChIKeyVCFANMMZFZDTIY-UHFFFAOYSA-N
MW429.72 g/mol
LogP3.62
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea (PubChem CID 3001145) has the molecular formula C16H11Cl3N4O2S and a molecular weight of 429.72 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea
PubChem CID3001145
Molecular FormulaC16H11Cl3N4O2S
Molecular Weight429.72 g/mol
Exact Mass427.97
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea
SMILESO=C1c2c(Cl)ccc(Cl)c2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H11Cl3N4O2S/c17-8-1-4-11(21-7-8)22-16(26)20-5-6-23-14(24)12-9(18)2-3-10(19)13(12)15(23)25/h1-4,7H,5-6H2,(H2,20,21,22,26)
InChIKeyVCFANMMZFZDTIY-UHFFFAOYSA-N
XLogP3.62
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea 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 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea (CID 3001145) is 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea is O=C1c2c(Cl)ccc(Cl)c2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The InChIKey is VCFANMMZFZDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N4O2S/c17-8-1-4-11(21-7-8)22-16(26)20-5-6-23-14(24)12-9(18)2-3-10(19)13(12)15(23)25/h1-4,7H,5-6H2,(H2,20,21,22,26).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea has a molecular weight of 429.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea is sourced from PubChem (CID 3001145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).