N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide

C16H23N3O4S — CID 94162037

IUPACN-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H23N3O4S/c1-11(2)15(20)17-8-9-18-16(21)19-13-7-10-24(22,23)14-6-4-3-5-12(13)14/h3-6,11,13H,7-10H2,1-2H3,(H,17,20)(H2,18,19,21)/t13-/m1/s1
InChIKeyUSQZCGHRARWJOH-CYBMUJFWSA-N
MW353.44 g/mol
LogP0.98
Rot. Bonds5

About N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide

N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide (PubChem CID 94162037) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
PubChem CID94162037
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCNC(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H23N3O4S/c1-11(2)15(20)17-8-9-18-16(21)19-13-7-10-24(22,23)14-6-4-3-5-12(13)14/h3-6,11,13H,7-10H2,1-2H3,(H,17,20)(H2,18,19,21)/t13-/m1/s1
InChIKeyUSQZCGHRARWJOH-CYBMUJFWSA-N
XLogP0.98
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
2-(4-bromophenyl)sulfanyl-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55824512
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 113491993
N-[3-(2-methylpropoxy)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43770089
N-[1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42922520
5-bromo-N-[2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822962
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(1S)-1-cyclohexylethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81390967
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
N-[2-[[(5S)-8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 97011287
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 112834813

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide (CID 94162037) is N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCNC(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide?
The InChIKey is USQZCGHRARWJOH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11(2)15(20)17-8-9-18-16(21)19-13-7-10-24(22,23)14-6-4-3-5-12(13)14/h3-6,11,13H,7-10H2,1-2H3,(H,17,20)(H2,18,19,21)/t13-/m1/s1.
What are the key properties of N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide?
N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide has a molecular weight of 353.44 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 94162037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).