1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea

C20H23N5O3S — CID 2024389

IUPAC1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea
SMILESCCNC(=S)NCCC1=c2ccccc2=NC1=Cc1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H23N5O3S/c1-4-21-19(29)22-10-9-13-12-7-5-6-8-15(12)23-16(13)11-14-17(26)24(2)20(28)25(3)18(14)27/h5-8,11,26H,4,9-10H2,1-3H3,(H2,21,22,29)
InChIKeyRVDGZTHDZMDUCR-UHFFFAOYSA-N
MW413.50 g/mol
LogP-0.51
Rot. Bonds5

About 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea

1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea (PubChem CID 2024389) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea
PubChem CID2024389
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea
SMILESCCNC(=S)NCCC1=c2ccccc2=NC1=Cc1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H23N5O3S/c1-4-21-19(29)22-10-9-13-12-7-5-6-8-15(12)23-16(13)11-14-17(26)24(2)20(28)25(3)18(14)27/h5-8,11,26H,4,9-10H2,1-3H3,(H2,21,22,29)
InChIKeyRVDGZTHDZMDUCR-UHFFFAOYSA-N
XLogP-0.51
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea?
The IUPAC name of 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea (CID 2024389) is 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea is CCNC(=S)NCCC1=c2ccccc2=NC1=Cc1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea?
The InChIKey is RVDGZTHDZMDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-21-19(29)22-10-9-13-12-7-5-6-8-15(12)23-16(13)11-14-17(26)24(2)20(28)25(3)18(14)27/h5-8,11,26H,4,9-10H2,1-3H3,(H2,21,22,29).
What are the key properties of 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea?
1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea has a molecular weight of 413.50 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indol-3-yl]ethyl]thiourea is sourced from PubChem (CID 2024389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).