2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea

C20H28FN5O2S2 — CID 154662070

IUPAC2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)(O)c1ncc(SN)s1.CC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(N)=O
InChIInChI=1S/C14H18FN3O.C6H10N2OS2/c1-7(2)10-5-9(6-16)12(15)11(8(3)4)13(10)18-14(17)19;1-6(2,9)5-8-3-4(10-5)11-7/h5,7-8H,1-4H3,(H3,17,18,19);3,9H,7H2,1-2H3
InChIKeyVSNMJGJRJHFQIX-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.77
Rot. Bonds5

About 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea

2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 154662070) has the molecular formula C20H28FN5O2S2 and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID154662070
Molecular FormulaC20H28FN5O2S2
Molecular Weight453.61 g/mol
Exact Mass453.17
IUPAC Name2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)(O)c1ncc(SN)s1.CC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(N)=O
InChIInChI=1S/C14H18FN3O.C6H10N2OS2/c1-7(2)10-5-9(6-16)12(15)11(8(3)4)13(10)18-14(17)19;1-6(2,9)5-8-3-4(10-5)11-7/h5,7-8H,1-4H3,(H3,17,18,19);3,9H,7H2,1-2H3
InChIKeyVSNMJGJRJHFQIX-UHFFFAOYSA-N
XLogP4.77
TPSA138.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[(cyanoamino)-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 167370931
N-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-2-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]acetamide;sulfane
CID 159044131
1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 156697115
S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
CID 142522740
N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 167358960
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
CID 142522461
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
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine
CID 142522584
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide
CID 166048001
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522787
2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
CID 142522977

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 154662070) is 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(C)(O)c1ncc(SN)s1.CC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(N)=O.
What is the InChIKey of 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is VSNMJGJRJHFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O.C6H10N2OS2/c1-7(2)10-5-9(6-16)12(15)11(8(3)4)13(10)18-14(17)19;1-6(2,9)5-8-3-4(10-5)11-7/h5,7-8H,1-4H3,(H3,17,18,19);3,9H,7H2,1-2H3.
What are the key properties of 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 453.61 g/mol, XLogP of 4.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 154662070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).