1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C31H47FN4O3S2 — CID 177157829

About 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 177157829) has the molecular formula C31H47FN4O3S2 and a molecular weight of 606.87 g/mol. Its IUPAC name is 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• PubChem CID: 177157829
• Molecular Formula: C31H47FN4O3S2
• Molecular Weight: 606.87 g/mol
• Exact Mass: 606.31
• IUPAC Name: 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
• SMILES: CC(C)CSC(C)(C)C(C)NC(=O)C1(F)CC1.CC1CCCN1C=O.Cc1ncsc1-c1ccc(CNC=O)cc1
• InChI: InChI=1S/C13H24FNOS.C12H12N2OS.C6H11NO/c1-9(2)8-17-12(4,5)10(3)15-11(16)13(14)6-7-13;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-6-3-2-4-7(6)5-8/h9-10H,6-8H2,1-5H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,13,15);5-6H,2-4H2,1H3
• InChIKey: ZFABVJJCUNRWOI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.87
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The IUPAC name of 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 177157829) is 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

What is the SMILES notation for 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The canonical SMILES for 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is CC(C)CSC(C)(C)C(C)NC(=O)C1(F)CC1.CC1CCCN1C=O.Cc1ncsc1-c1ccc(CNC=O)cc1.

What is the InChIKey of 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

The InChIKey is ZFABVJJCUNRWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNOS.C12H12N2OS.C6H11NO/c1-9(2)8-17-12(4,5)10(3)15-11(16)13(14)6-7-13;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-6-3-2-4-7(6)5-8/h9-10H,6-8H2,1-5H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,13,15);5-6H,2-4H2,1H3.

What are the key properties of 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?

1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 606.87 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-N-[3-methyl-3-(2-methylpropylsulfanyl)butan-2-yl]cyclopropane-1-carboxamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 177157829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).