1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

C16H28N2OS2 — CID 103508286

IUPAC1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCCC(C)CC(C)Nc1sc(C(=O)C(C)C)c(N)c1SC
InChIInChI=1S/C16H28N2OS2/c1-7-10(4)8-11(5)18-16-15(20-6)12(17)14(21-16)13(19)9(2)3/h9-11,18H,7-8,17H2,1-6H3
InChIKeyCOCOMWKSOWTGCN-UHFFFAOYSA-N
MW328.55 g/mol
LogP5.13
Rot. Bonds8

About 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103508286) has the molecular formula C16H28N2OS2 and a molecular weight of 328.55 g/mol. Its IUPAC name is 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
PubChem CID103508286
Molecular FormulaC16H28N2OS2
Molecular Weight328.55 g/mol
Exact Mass328.16
IUPAC Name1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCCC(C)CC(C)Nc1sc(C(=O)C(C)C)c(N)c1SC
InChIInChI=1S/C16H28N2OS2/c1-7-10(4)8-11(5)18-16-15(20-6)12(17)14(21-16)13(19)9(2)3/h9-11,18H,7-8,17H2,1-6H3
InChIKeyCOCOMWKSOWTGCN-UHFFFAOYSA-N
XLogP5.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[3-amino-4-methylsulfanyl-5-(pentylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425378
1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103526322
1-[3-amino-5-(3-ethoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103426380
1-[3-amino-5-(cyclobutylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103525936
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103427005
1-[3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103507965
[3-amino-5-(1-methoxypropan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103425115
1-[3-amino-5-[ethyl(2-methylpropyl)amino]-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103420784
1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 106413043
1-[3-amino-5-(dicyclopropylmethylamino)-4-methylsulfanylthiophen-2-yl]propan-1-one
CID 103508519
3-amino-5-(1-cyclopropylethylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103427551
3-amino-N-ethyl-5-(1-methoxybutan-2-ylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103508186

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (CID 103508286) is 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is CCC(C)CC(C)Nc1sc(C(=O)C(C)C)c(N)c1SC.
What is the InChIKey of 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is COCOMWKSOWTGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS2/c1-7-10(4)8-11(5)18-16-15(20-6)12(17)14(21-16)13(19)9(2)3/h9-11,18H,7-8,17H2,1-6H3.
What are the key properties of 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 328.55 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103508286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).