N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide

C15H22FN3OS — CID 61412837

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide
SMILESCN(CCC(=O)N(C)CCC(N)=S)Cc1ccccc1F
InChIInChI=1S/C15H22FN3OS/c1-18(11-12-5-3-4-6-13(12)16)9-8-15(20)19(2)10-7-14(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21)
InChIKeyQVPKJWKUYSRBAY-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.78
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide (PubChem CID 61412837) has the molecular formula C15H22FN3OS and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide
PubChem CID61412837
Molecular FormulaC15H22FN3OS
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide
SMILESCN(CCC(=O)N(C)CCC(N)=S)Cc1ccccc1F
InChIInChI=1S/C15H22FN3OS/c1-18(11-12-5-3-4-6-13(12)16)9-8-15(20)19(2)10-7-14(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21)
InChIKeyQVPKJWKUYSRBAY-UHFFFAOYSA-N
XLogP1.78
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 60647903
N-(3-amino-3-sulfanylidenepropyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80741547
5-[(2-fluorophenyl)methyl-methylamino]-2,2-dimethylpentanethioamide
CID 65259633
4-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 55729757
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
N-(3-amino-3-sulfanylidenepropyl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 43290526
N-(2-amino-2-sulfanylideneethyl)-N'-[(2-fluorophenyl)methyl]-N'-methyloxamide
CID 61412898
3-[acetyl-[(2-fluorophenyl)methyl]amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113119113
3-[(2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 60674294
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
4-[(2-fluorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 60692532
N-(2-fluorophenyl)-3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24588973

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide (CID 61412837) is N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide is CN(CCC(=O)N(C)CCC(N)=S)Cc1ccccc1F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide?
The InChIKey is QVPKJWKUYSRBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3OS/c1-18(11-12-5-3-4-6-13(12)16)9-8-15(20)19(2)10-7-14(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide has a molecular weight of 311.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-[(2-fluorophenyl)methyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 61412837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).