3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide

C13H20N2O2S — CID 79518648

IUPAC3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N)c(SCCC(=O)NC(C)C)c1
InChIInChI=1S/C13H20N2O2S/c1-9(2)15-13(16)6-7-18-12-8-10(17-3)4-5-11(12)14/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyLJPOOOOMDKGORN-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.28
Rot. Bonds6

About 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide

3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 79518648) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID79518648
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N)c(SCCC(=O)NC(C)C)c1
InChIInChI=1S/C13H20N2O2S/c1-9(2)15-13(16)6-7-18-12-8-10(17-3)4-5-11(12)14/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyLJPOOOOMDKGORN-UHFFFAOYSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydrazinyl 3-(2-amino-5-methoxyphenyl)sulfanylpropanoate
CID 79511407
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2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
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2-(2-amino-5-methoxyphenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79518862
3-(4-amino-2-methylphenyl)sulfanyl-N-propan-2-ylpropanamide
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2-amino-4-methoxy-N-propan-2-ylbenzamide
CID 14274445
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603
4-(2-amino-5-methoxyphenyl)sulfanyl-N,N-diethylbutanamide
CID 79518808
methyl 4-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 114234207
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide (CID 79518648) is 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide is COc1ccc(N)c(SCCC(=O)NC(C)C)c1.
What is the InChIKey of 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is LJPOOOOMDKGORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)15-13(16)6-7-18-12-8-10(17-3)4-5-11(12)14/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide?
3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 268.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 79518648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).