tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate

C24H23N3O2S — CID 102469512

IUPACtert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H23N3O2S/c1-24(2,3)29-23(28)27-22(16-9-5-4-6-10-16)19-15-30-20-12-8-7-11-18(20)21(19)17(13-25)14-26/h4-12,19,22H,15H2,1-3H3,(H,27,28)/t19-,22-/m0/s1
InChIKeyULMFGMSFNVQHFW-UGKGYDQZSA-N
MW417.53 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate

tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate (PubChem CID 102469512) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
PubChem CID102469512
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Nametert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H23N3O2S/c1-24(2,3)29-23(28)27-22(16-9-5-4-6-10-16)19-15-30-20-12-8-7-11-18(20)21(19)17(13-25)14-26/h4-12,19,22H,15H2,1-3H3,(H,27,28)/t19-,22-/m0/s1
InChIKeyULMFGMSFNVQHFW-UGKGYDQZSA-N
XLogP5.48
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
CID 102469536
tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate
CID 134939936
tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate
CID 102469524
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
CID 46742696
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
CID 135004110
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate (CID 102469512) is tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H]1CSc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
The InChIKey is ULMFGMSFNVQHFW-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-24(2,3)29-23(28)27-22(16-9-5-4-6-10-16)19-15-30-20-12-8-7-11-18(20)21(19)17(13-25)14-26/h4-12,19,22H,15H2,1-3H3,(H,27,28)/t19-,22-/m0/s1.
What are the key properties of tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate has a molecular weight of 417.53 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate is sourced from PubChem (CID 102469512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).