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

C13H16ClNOS2 — CID 43045487

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H16ClNOS2/c1-17-6-5-13(16)15-11-4-7-18-12-3-2-9(14)8-10(11)12/h2-3,8,11H,4-7H2,1H3,(H,15,16)
InChIKeyMIICCNVWEDYTFQ-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.75
Rot. Bonds4

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

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide (PubChem CID 43045487) has the molecular formula C13H16ClNOS2 and a molecular weight of 301.86 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
PubChem CID43045487
Molecular FormulaC13H16ClNOS2
Molecular Weight301.86 g/mol
Exact Mass301.04
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H16ClNOS2/c1-17-6-5-13(16)15-11-4-7-18-12-3-2-9(14)8-10(11)12/h2-3,8,11H,4-7H2,1H3,(H,15,16)
InChIKeyMIICCNVWEDYTFQ-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)hexanamide
CID 43709288
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
2-(butan-2-ylamino)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 60853386
3-(2-aminophenyl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 120608399
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide
CID 103154733
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135874125
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-ethoxyphenyl)propanamide
CID 46671847
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115709094
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide;hydrochloride
CID 120587543
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide (CID 43045487) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide is CSCCC(=O)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide?
The InChIKey is MIICCNVWEDYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS2/c1-17-6-5-13(16)15-11-4-7-18-12-3-2-9(14)8-10(11)12/h2-3,8,11H,4-7H2,1H3,(H,15,16).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide has a molecular weight of 301.86 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 43045487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).