N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide

C19H21NOS2 — CID 86933647

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(CSc1ccccc1)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C19H21NOS2/c1-14(13-23-15-7-3-2-4-8-15)19(21)20-17-11-12-22-18-10-6-5-9-16(17)18/h2-10,14,17H,11-13H2,1H3,(H,20,21)
InChIKeyYISGBFBOLLMXPY-UHFFFAOYSA-N
MW343.52 g/mol
LogP4.77
Rot. Bonds5

About N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide (PubChem CID 86933647) has the molecular formula C19H21NOS2 and a molecular weight of 343.52 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
PubChem CID86933647
Molecular FormulaC19H21NOS2
Molecular Weight343.52 g/mol
Exact Mass343.11
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(CSc1ccccc1)C(=O)NC1CCSc2ccccc21
InChIInChI=1S/C19H21NOS2/c1-14(13-23-15-7-3-2-4-8-15)19(21)20-17-11-12-22-18-10-6-5-9-16(17)18/h2-10,14,17H,11-13H2,1H3,(H,20,21)
InChIKeyYISGBFBOLLMXPY-UHFFFAOYSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylacetamide
CID 104897215
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
CID 61154285
(2R)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795885
(2S)-2-(carbamoylamino)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795884
(2S)-2-(carbamoylamino)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-methylsulfanylbutanamide
CID 94795886
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 18193181
(2S)-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 24547789
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide (CID 86933647) is N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide is CC(CSc1ccccc1)C(=O)NC1CCSc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide?
The InChIKey is YISGBFBOLLMXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NOS2/c1-14(13-23-15-7-3-2-4-8-15)19(21)20-17-11-12-22-18-10-6-5-9-16(17)18/h2-10,14,17H,11-13H2,1H3,(H,20,21).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide has a molecular weight of 343.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86933647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).