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

C24H23N3O2S — CID 73228760

IUPACtert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C1CSc2ccccc2C1=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)
InChIKeyULMFGMSFNVQHFW-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.48
Rot. Bonds3

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

tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate (PubChem CID 73228760) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
PubChem CID73228760
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Nametert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C1CSc2ccccc2C1=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)
InChIKeyULMFGMSFNVQHFW-UHFFFAOYSA-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'}

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Related Compounds

Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1,1-dimethylethyl ester
CID 3039696
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate
CID 102469529
Tert-butyl 3-[(3,4-dihydro-2H-1-benzothiopyran-4-YL)amino]piperidine-1-carboxylate
CID 46114356
Carbamic acid, 9H-thioxanthen-9-yl-, 2,2,2-trifluoroethyl ester
CID 165351632
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 16059525
tert-butyl N-[(1S)-1-(4-cyanophenyl)-3-methylsulfanylpropyl]carbamate
CID 102141562
tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate
CID 102451304
tert-butyl N-[(R)-(2-chlorophenyl)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
CID 102469535
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate
CID 102469537
tert-butyl N-[(1R,2S)-2-[methylidene-(4-methylphenyl)-oxo-lambda6-sulfanyl]-1-phenylpropyl]carbamate
CID 134880315
tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate
CID 134939935
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
CID 134954384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate (CID 73228760) is tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccccc1)C1CSc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
The InChIKey is ULMFGMSFNVQHFW-UHFFFAOYSA-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).
What are the key properties of tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate?
tert-butyl N-[[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-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate is sourced from PubChem (CID 73228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).