2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide

C14H17BrClNOS — CID 43699787

IUPAC2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H17BrClNOS/c1-8(2)13(15)14(18)17-11-5-6-19-12-4-3-9(16)7-10(11)12/h3-4,7-8,11,13H,5-6H2,1-2H3,(H,17,18)
InChIKeyMFONXSZPTIHHSX-UHFFFAOYSA-N
MW362.72 g/mol
LogP4.41
Rot. Bonds3

About 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide

2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide (PubChem CID 43699787) has the molecular formula C14H17BrClNOS and a molecular weight of 362.72 g/mol. Its IUPAC name is 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
PubChem CID43699787
Molecular FormulaC14H17BrClNOS
Molecular Weight362.72 g/mol
Exact Mass360.99
IUPAC Name2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C14H17BrClNOS/c1-8(2)13(15)14(18)17-11-5-6-19-12-4-3-9(16)7-10(11)12/h3-4,7-8,11,13H,5-6H2,1-2H3,(H,17,18)
InChIKeyMFONXSZPTIHHSX-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxybutanamide
CID 47082557
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide
CID 35750945
3-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119696424
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 43034323
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37001648
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide
CID 32511223
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 60697768
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371964

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide (CID 43699787) is 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide is CC(C)C(Br)C(=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide?
The InChIKey is MFONXSZPTIHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNOS/c1-8(2)13(15)14(18)17-11-5-6-19-12-4-3-9(16)7-10(11)12/h3-4,7-8,11,13H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide?
2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide has a molecular weight of 362.72 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide is sourced from PubChem (CID 43699787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).