1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea

C24H32N4O4S — CID 137453039

IUPAC1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)c(CO)c1
InChIInChI=1S/C24H32N4O4S/c1-14(2)19-9-16(12-25)10-20(15(3)4)22(19)27-23(30)28-33(26,32)18-7-8-21(24(5,6)31)17(11-18)13-29/h7-11,14-15,29,31H,13H2,1-6H3,(H3,26,27,28,30,32)
InChIKeyQIXKDWALXPEXDM-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.46
Rot. Bonds6

About 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea

1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 137453039) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
PubChem CID137453039
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)c(CO)c1
InChIInChI=1S/C24H32N4O4S/c1-14(2)19-9-16(12-25)10-20(15(3)4)22(19)27-23(30)28-33(26,32)18-7-8-21(24(5,6)31)17(11-18)13-29/h7-11,14-15,29,31H,13H2,1-6H3,(H3,26,27,28,30,32)
InChIKeyQIXKDWALXPEXDM-UHFFFAOYSA-N
XLogP4.46
TPSA148.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 137453194
1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 146450733
1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane
CID 158522542
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea
CID 146611023
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea
CID 146603384
1-[amino-(4-ethylphenyl)-oxo-λ6-sulfanylidene]-3-[4-(1-methylpyrazol-3-yl)-2,6-di(propan-2-yl)phenyl]urea
CID 146611481
N-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-2-(4-cyano-2-ethyl-6-propan-2-ylphenyl)acetamide
CID 137459027
1-(amino-oxo-pyridin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 146450693
1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea
CID 142522703
2-[[4-cyano-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-5-(methylsulfamoyl)benzoic acid
CID 175103449
2-[4-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propan-2-ol
CID 151296024
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide
CID 158966088

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea (CID 137453039) is 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)c(CO)c1.
What is the InChIKey of 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is QIXKDWALXPEXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-14(2)19-9-16(12-25)10-20(15(3)4)22(19)27-23(30)28-33(26,32)18-7-8-21(24(5,6)31)17(11-18)13-29/h7-11,14-15,29,31H,13H2,1-6H3,(H3,26,27,28,30,32).
What are the key properties of 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea?
1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 472.61 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 137453039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).