1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea

C20H30N4O4S — CID 137453307

IUPAC1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
SMILESCc1oc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cncc2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C20H30N4O4S/c1-11(2)14-9-22-10-15(12(3)4)18(14)23-19(25)24-29(21,27)17-8-16(13(5)28-17)20(6,7)26/h8-12,26H,1-7H3,(H3,21,22,23,24,25,27)
InChIKeyHBUJFPXLOYRASI-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.39
Rot. Bonds5

About 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea

1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea (PubChem CID 137453307) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
PubChem CID137453307
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea
SMILESCc1oc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cncc2C(C)C)cc1C(C)(C)O
InChIInChI=1S/C20H30N4O4S/c1-11(2)14-9-22-10-15(12(3)4)18(14)23-19(25)24-29(21,27)17-8-16(13(5)28-17)20(6,7)26/h8-12,26H,1-7H3,(H3,21,22,23,24,25,27)
InChIKeyHBUJFPXLOYRASI-UHFFFAOYSA-N
XLogP4.39
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea (CID 137453307) is 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The canonical SMILES for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea is Cc1oc(S(N)(=O)=NC(=O)Nc2c(C(C)C)cncc2C(C)C)cc1C(C)(C)O.
What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
The InChIKey is HBUJFPXLOYRASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-11(2)14-9-22-10-15(12(3)4)18(14)23-19(25)24-29(21,27)17-8-16(13(5)28-17)20(6,7)26/h8-12,26H,1-7H3,(H3,21,22,23,24,25,27).
What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea?
1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea has a molecular weight of 422.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[4-(2-hydroxypropan-2-yl)-5-methylfuran-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-di(propan-2-yl)-4-pyridinyl]urea is sourced from PubChem (CID 137453307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).