2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine

C22H36FN3O3S — CID 142522768

IUPAC2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC=O.CN.Cc1oc(SN)cc1C(C)(C)O
InChIInChI=1S/C13H18FNO.C8H13NO2S.CH5N/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)15-7-16;1-5-6(8(2,3)10)4-7(11-5)12-9;1-2/h5-9H,1-4H3,(H,15,16);4,10H,9H2,1-3H3;2H2,1H3
InChIKeyBBMAUZHZXAQFQS-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.00
Rot. Bonds6

About 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine

2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine (PubChem CID 142522768) has the molecular formula C22H36FN3O3S and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine.

Molecular Properties

Compound Name2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine
PubChem CID142522768
Molecular FormulaC22H36FN3O3S
Molecular Weight441.61 g/mol
Exact Mass441.25
IUPAC Name2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC=O.CN.Cc1oc(SN)cc1C(C)(C)O
InChIInChI=1S/C13H18FNO.C8H13NO2S.CH5N/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)15-7-16;1-5-6(8(2,3)10)4-7(11-5)12-9;1-2/h5-9H,1-4H3,(H,15,16);4,10H,9H2,1-3H3;2H2,1H3
InChIKeyBBMAUZHZXAQFQS-UHFFFAOYSA-N
XLogP5.00
TPSA114.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-(2,6-dichloro-4-fluorophenyl)formamide
CID 15767077
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
CID 167253887
ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen
CID 153396054
N-(2,4,6-trifluorophenyl)formamide
CID 19027811
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
CID 145387580
4-fluoro-2,6-di(propan-2-yl)-N-prop-1-en-2-ylaniline
CID 142522948
(E)-2-(4-tert-butyl-5-methylfuran-2-yl)sulfanyl-1-N'-(4-methyl-2-propan-2-ylphenyl)ethene-1,1,2-triamine;2-methylpropane
CID 142522944
N-(2,6-difluoro-4-methylphenyl)formamide
CID 144501895
2-(2-amino-5-fluoro-3-methylphenyl)propan-2-ol
CID 146283823
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylurea
CID 145387746
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[5-(4-hydroxyoxan-4-yl)-1-methylpyrazol-3-yl]sulfanylurea
CID 142588014

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine?
The IUPAC name of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine (CID 142522768) is 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine.
What is the SMILES notation for 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine?
The canonical SMILES for 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine is CC(C)c1cc(F)cc(C(C)C)c1NC=O.CN.Cc1oc(SN)cc1C(C)(C)O.
What is the InChIKey of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine?
The InChIKey is BBMAUZHZXAQFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO.C8H13NO2S.CH5N/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)15-7-16;1-5-6(8(2,3)10)4-7(11-5)12-9;1-2/h5-9H,1-4H3,(H,15,16);4,10H,9H2,1-3H3;2H2,1H3.
What are the key properties of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine?
2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine has a molecular weight of 441.61 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;N-[4-fluoro-2,6-di(propan-2-yl)phenyl]formamide;methanamine is sourced from PubChem (CID 142522768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).