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

C16H13ClN4O2S — CID 3001144

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea
SMILESO=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24)
InChIKeyHDMIEYWFCFYJJE-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.32
Rot. Bonds4

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

1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea (PubChem CID 3001144) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea
PubChem CID3001144
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea
SMILESO=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24)
InChIKeyHDMIEYWFCFYJJE-UHFFFAOYSA-N
XLogP2.32
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.32
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'}

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Related Compounds

N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788942
1-(5-Chloro-2-pyridyl)-3-[2-(4,7-dichloro-1,3-dioxo-isoindolin-2-yl)ethyl]thiourea
CID 3001145
N-(5-chloropyridin-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 669851
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylpyridin-2-yl)propanamide
CID 2878113
N-((5-chloropyridin-2-yl)carbamoyl)benzamide
CID 2987279
N-(5-chloropyridin-2-yl)-2-methylbenzamide
CID 758009
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(3-methyl-pyridin-2-yl)-propionamide
CID 4679028
N-(5-Chloro-2-pyridyl)phthalimide
CID 554989
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(3-methyl-pyridin-2-yl)-butyramide
CID 649072
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-pyridin-2-yl-propionamide
CID 653111
6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5-methyl-2-pyridinyl)hexanamide
CID 1719992
ethyl 4-{1-[(5-chloropyridin-2-yl)amino]-3-oxo-2,3-dihydro-1H-isoindol-2-yl}piperidine-1-carboxylate
CID 5308415

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea (CID 3001144) is 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea is O=C1c2ccccc2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
The InChIKey is HDMIEYWFCFYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-10-5-6-13(19-9-10)20-16(24)18-7-8-21-14(22)11-3-1-2-4-12(11)15(21)23/h1-6,9H,7-8H2,(H2,18,19,20,24).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]thiourea has a molecular weight of 360.83 g/mol, XLogP of 2.32, 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-(1,3-dioxoisoindol-2-yl)ethyl]thiourea is sourced from PubChem (CID 3001144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).