N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide

C13H20N2OS2 — CID 57298459

IUPACN-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide
SMILESCC(NC(=O)C(S)S)c1ccc(C[C@@H](C)N)cc1
InChIInChI=1S/C13H20N2OS2/c1-8(14)7-10-3-5-11(6-4-10)9(2)15-12(16)13(17)18/h3-6,8-9,13,17-18H,7,14H2,1-2H3,(H,15,16)/t8-,9?/m1/s1
InChIKeyMVOQOJCDNKSPBC-VEDVMXKPSA-N
MW284.45 g/mol
LogP1.94
Rot. Bonds5

About N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide

N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide (PubChem CID 57298459) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide.

Molecular Properties

Compound NameN-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide
PubChem CID57298459
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC NameN-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide
SMILESCC(NC(=O)C(S)S)c1ccc(C[C@@H](C)N)cc1
InChIInChI=1S/C13H20N2OS2/c1-8(14)7-10-3-5-11(6-4-10)9(2)15-12(16)13(17)18/h3-6,8-9,13,17-18H,7,14H2,1-2H3,(H,15,16)/t8-,9?/m1/s1
InChIKeyMVOQOJCDNKSPBC-VEDVMXKPSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanediamide
CID 60848149
2-amino-3-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267840
(2S)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267839
(2R)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]pentanamide
CID 103793979
2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate
CID 57020698
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
[4-(2-aminopropyl)phenyl]methanediol
CID 77321990
(2S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81355557
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
3-amino-4-[1-(4-ethylphenyl)ethylamino]-4-oxobutanoic acid
CID 64896081
2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 76887263
(2R)-2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928673

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide?
The IUPAC name of N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide (CID 57298459) is N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide.
What is the SMILES notation for N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide?
The canonical SMILES for N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide is CC(NC(=O)C(S)S)c1ccc(C[C@@H](C)N)cc1.
What is the InChIKey of N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide?
The InChIKey is MVOQOJCDNKSPBC-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-8(14)7-10-3-5-11(6-4-10)9(2)15-12(16)13(17)18/h3-6,8-9,13,17-18H,7,14H2,1-2H3,(H,15,16)/t8-,9?/m1/s1.
What are the key properties of N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide?
N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide has a molecular weight of 284.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide is sourced from PubChem (CID 57298459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).