N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide

C25H21NOS — CID 11811071

IUPACN-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide
SMILESOC(c1cccc2ccccc12)C(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NOS/c27-24(22-17-9-15-18-10-7-8-16-21(18)22)23(19-11-3-1-4-12-19)26-25(28)20-13-5-2-6-14-20/h1-17,23-24,27H,(H,26,28)
InChIKeyHLBRLDVBMPHBDJ-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.58
Rot. Bonds5

About N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide

N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide (PubChem CID 11811071) has the molecular formula C25H21NOS and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide
PubChem CID11811071
Molecular FormulaC25H21NOS
Molecular Weight383.52 g/mol
Exact Mass383.13
IUPAC NameN-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide
SMILESOC(c1cccc2ccccc12)C(NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NOS/c27-24(22-17-9-15-18-10-7-8-16-21(18)22)23(19-11-3-1-4-12-19)26-25(28)20-13-5-2-6-14-20/h1-17,23-24,27H,(H,26,28)
InChIKeyHLBRLDVBMPHBDJ-UHFFFAOYSA-N
XLogP5.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
2,2-dichloro-1-naphthalen-1-ylethanol
CID 164892097
(2S,3R)-3-hydroxy-2-naphthalen-1-yl-3-phenylpropanenitrile
CID 102509565
ethyl N-(3-hydroxy-3-naphthalen-1-yl-2-phenylpropyl)carbamate
CID 131740477
(E,1R,2S)-2-naphthalen-1-yl-1-phenylhex-3-en-1-ol
CID 122206175
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
(NZ)-N-(2-naphthalen-1-yl-1,2-diphenylethylidene)hydroxylamine
CID 134924754
1-benzhydryl-3-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]urea
CID 95367329
1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]thiourea
CID 40546386
(1S)-N-(1-naphthalen-1-ylethyl)-1-phenylethanamine
CID 78956224

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide?
The IUPAC name of N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide (CID 11811071) is N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide.
What is the SMILES notation for N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide?
The canonical SMILES for N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide is OC(c1cccc2ccccc12)C(NC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide?
The InChIKey is HLBRLDVBMPHBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NOS/c27-24(22-17-9-15-18-10-7-8-16-21(18)22)23(19-11-3-1-4-12-19)26-25(28)20-13-5-2-6-14-20/h1-17,23-24,27H,(H,26,28).
What are the key properties of N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide?
N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide has a molecular weight of 383.52 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-naphthalen-1-yl-1-phenylethyl)benzenecarbothioamide is sourced from PubChem (CID 11811071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).