N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide

C17H20N2OS — CID 63222992

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide
SMILESCC(CC(N)=S)N(C)C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C17H20N2OS/c1-12(10-16(18)21)19(2)17(20)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10-11H2,1-2H3,(H2,18,21)
InChIKeyOCTXRSAPEAPJED-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.91
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide (PubChem CID 63222992) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide
PubChem CID63222992
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide
SMILESCC(CC(N)=S)N(C)C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C17H20N2OS/c1-12(10-16(18)21)19(2)17(20)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10-11H2,1-2H3,(H2,18,21)
InChIKeyOCTXRSAPEAPJED-UHFFFAOYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-1-naphthaleneacetamide
CID 129695
N-(2-Aminoethyl)-1-naphthylacetamide hydrochloride
CID 3056271
1-(3-Methyl-piperidin-1-yl)-2-naphthalen-1-yl-ethanone
CID 2948345
N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-phenylpropanamide
CID 15983816
2-(1-Naphthalenyl)-1-[4-[[[4-(propylamino)butyl]amino]methyl]-1-piperidinyl]ethanone
CID 44323594
N-[2-(naphthalen-1-yl)ethyl]pentanamide
CID 44377314
alpha-(2-(Dimethylamino)ethyl)-alpha-(1-methylethyl)-1-naphthaleneacetamide
CID 68954
1-Naphthaleneacetamide, alpha-(2-dimethylaminoethyl)-alpha-(3-methyl-2-butenyl)-
CID 99117
2-Naphthaleneacetamide, alpha-(2-dimethylaminoethyl)-alpha-(3-methyl-2-butenyl)-
CID 99706
1-Naphthaleneacetamide, alpha-(2-bis(3-methyl-2-butenyl)amino)ethyl-alpha-(3-methyl-2-butenyl)-
CID 99707
1-Pyrrolidinebutyramide, alpha-(3-methyl-2-butenyl)-alpha-(1-naphthyl)-
CID 113722
N,N-diallyl-N'-(1-naphthylacetyl)thiourea
CID 1791983

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide (CID 63222992) is N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide is CC(CC(N)=S)N(C)C(=O)Cc1cccc2ccccc12.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide?
The InChIKey is OCTXRSAPEAPJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12(10-16(18)21)19(2)17(20)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10-11H2,1-2H3,(H2,18,21).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide has a molecular weight of 300.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 63222992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).