N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide

C20H17N3S2 — CID 3297227

IUPACN-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCS/C1=N\c1ccccc1
InChIInChI=1S/C20H17N3S2/c24-19(22-18-12-6-8-15-7-4-5-11-17(15)18)23-13-14-25-20(23)21-16-9-2-1-3-10-16/h1-12H,13-14H2,(H,22,24)/b21-20-
InChIKeyCBQRMLGSEBONRZ-MRCUWXFGSA-N
MW363.51 g/mol
LogP5.27
Rot. Bonds2

About N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide

N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide (PubChem CID 3297227) has the molecular formula C20H17N3S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide
PubChem CID3297227
Molecular FormulaC20H17N3S2
Molecular Weight363.51 g/mol
Exact Mass363.09
IUPAC NameN-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide
SMILESS=C(Nc1cccc2ccccc12)N1CCS/C1=N\c1ccccc1
InChIInChI=1S/C20H17N3S2/c24-19(22-18-12-6-8-15-7-4-5-11-17(15)18)23-13-14-25-20(23)21-16-9-2-1-3-10-16/h1-12H,13-14H2,(H,22,24)/b21-20-
InChIKeyCBQRMLGSEBONRZ-MRCUWXFGSA-N
XLogP5.27
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19653802
4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 25098148
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
2-hydroxyimino-N-naphthalen-1-ylacetamide
CID 53426995
2-(2,6-dichlorophenyl)-1-(2-phenylimino-1,3-thiazinan-3-yl)ethanone
CID 7948452
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
(2S,10R)-N-naphthalen-1-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171153864
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293421
1-naphthalen-1-yl-3-(propan-2-ylideneamino)thiourea
CID 15758488
3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19655324
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide (CID 3297227) is N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide is S=C(Nc1cccc2ccccc12)N1CCS/C1=N\c1ccccc1.
What is the InChIKey of N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide?
The InChIKey is CBQRMLGSEBONRZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H17N3S2/c24-19(22-18-12-6-8-15-7-4-5-11-17(15)18)23-13-14-25-20(23)21-16-9-2-1-3-10-16/h1-12H,13-14H2,(H,22,24)/b21-20-.
What are the key properties of N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide?
N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide has a molecular weight of 363.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-phenylimino-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 3297227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).