2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide

C14H18N4OS — CID 116694595

IUPAC2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
SMILESCn1ccnc1SCCC(N)(C(N)=O)c1ccccc1
InChIInChI=1S/C14H18N4OS/c1-18-9-8-17-13(18)20-10-7-14(16,12(15)19)11-5-3-2-4-6-11/h2-6,8-9H,7,10,16H2,1H3,(H2,15,19)
InChIKeyFBRXHBUZRZWLOG-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.24
Rot. Bonds6

About 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide

2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide (PubChem CID 116694595) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide.

Molecular Properties

Compound Name2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
PubChem CID116694595
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
SMILESCn1ccnc1SCCC(N)(C(N)=O)c1ccccc1
InChIInChI=1S/C14H18N4OS/c1-18-9-8-17-13(18)20-10-7-14(16,12(15)19)11-5-3-2-4-6-11/h2-6,8-9H,7,10,16H2,1H3,(H2,15,19)
InChIKeyFBRXHBUZRZWLOG-UHFFFAOYSA-N
XLogP1.24
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(4-methylphenyl)sulfanyl-2-phenylbutanamide
CID 116694611
methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
CID 116694621
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 94017809
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide
CID 63466569
2-(1-methylimidazol-2-yl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 4138789
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 66339169
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
2-[2-(1-methylimidazol-2-yl)sulfanylethoxy]aniline
CID 43174485
3-(N-[2-(1-methylimidazol-2-yl)sulfanylacetyl]anilino)propanamide
CID 27312364
methyl 2-amino-2-phenyl-4-pyrazin-2-ylsulfanylbutanoate
CID 116694735

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide?
The IUPAC name of 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide (CID 116694595) is 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide.
What is the SMILES notation for 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide?
The canonical SMILES for 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide is Cn1ccnc1SCCC(N)(C(N)=O)c1ccccc1.
What is the InChIKey of 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide?
The InChIKey is FBRXHBUZRZWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-18-9-8-17-13(18)20-10-7-14(16,12(15)19)11-5-3-2-4-6-11/h2-6,8-9H,7,10,16H2,1H3,(H2,15,19).
What are the key properties of 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide?
2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide has a molecular weight of 290.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide is sourced from PubChem (CID 116694595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).