2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide

C15H22N2OS — CID 79810400

IUPAC2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-3-15(16,4-2)14(18)17-12-9-10-19-13-8-6-5-7-11(12)13/h5-8,12H,3-4,9-10,16H2,1-2H3,(H,17,18)
InChIKeyPDMYQRDABGBFKQ-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.86
Rot. Bonds4

About 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide

2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide (PubChem CID 79810400) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
PubChem CID79810400
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
SMILESCCC(N)(CC)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-3-15(16,4-2)14(18)17-12-9-10-19-13-8-6-5-7-11(12)13/h5-8,12H,3-4,9-10,16H2,1-2H3,(H,17,18)
InChIKeyPDMYQRDABGBFKQ-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylpropanamide
CID 120587017
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94027112
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
1-(aminomethyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclobutane-1-carboxamide
CID 115447459
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
CID 40953266
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
1-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclohexane-1-carboxamide
CID 43697767
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclopentane-1-carboxamide
CID 64822346

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide?
The IUPAC name of 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide (CID 79810400) is 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide.
What is the SMILES notation for 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide?
The canonical SMILES for 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide is CCC(N)(CC)C(=O)NC1CCSc2ccccc21.
What is the InChIKey of 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide?
The InChIKey is PDMYQRDABGBFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-15(16,4-2)14(18)17-12-9-10-19-13-8-6-5-7-11(12)13/h5-8,12H,3-4,9-10,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide?
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide has a molecular weight of 278.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide is sourced from PubChem (CID 79810400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).