O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate

C19H17NOS — CID 91605380

IUPACO-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)Oc2ccc3ccccc3c2)cc1C
InChIInChI=1S/C19H17NOS/c1-13-7-9-17(11-14(13)2)20-19(22)21-18-10-8-15-5-3-4-6-16(15)12-18/h3-12H,1-2H3,(H,20,22)
InChIKeyXHJABWFIKKETCB-UHFFFAOYSA-N
MW307.42 g/mol
LogP5.23
Rot. Bonds2

About O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate

O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate (PubChem CID 91605380) has the molecular formula C19H17NOS and a molecular weight of 307.42 g/mol. Its IUPAC name is O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate.

Molecular Properties

Compound NameO-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate
PubChem CID91605380
Molecular FormulaC19H17NOS
Molecular Weight307.42 g/mol
Exact Mass307.10
IUPAC NameO-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)Oc2ccc3ccccc3c2)cc1C
InChIInChI=1S/C19H17NOS/c1-13-7-9-17(11-14(13)2)20-19(22)21-18-10-8-15-5-3-4-6-16(15)12-18/h3-12H,1-2H3,(H,20,22)
InChIKeyXHJABWFIKKETCB-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-naphthalen-2-ylurea
CID 108894077
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
2-(3,4-dimethylanilino)-N-naphthalen-2-ylpropanamide
CID 78666889
(2S)-2-(3,4-dimethylphenoxy)-N-naphthalen-2-ylbutanamide
CID 28636461
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
N-(3,4-dimethylphenyl)naphthalen-2-amine;N-methylnaphthalen-2-amine
CID 145088499
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
CID 17284178
naphthalen-2-yl N-(phenylcarbamothioyl)carbamate
CID 21430704
5-(3,4-dimethylphenyl)-N-naphthalen-2-ylfuran-2-carboxamide
CID 4600572
N-(3-acetamido-4-methylphenyl)-2-naphthalen-2-yloxyacetamide
CID 54777087
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
CID 901822

Frequently Asked Questions

What is the IUPAC name of O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate?
The IUPAC name of O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate (CID 91605380) is O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate.
What is the SMILES notation for O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate?
The canonical SMILES for O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate is Cc1ccc(NC(=S)Oc2ccc3ccccc3c2)cc1C.
What is the InChIKey of O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate?
The InChIKey is XHJABWFIKKETCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS/c1-13-7-9-17(11-14(13)2)20-19(22)21-18-10-8-15-5-3-4-6-16(15)12-18/h3-12H,1-2H3,(H,20,22).
What are the key properties of O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate?
O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate has a molecular weight of 307.42 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-naphthalen-2-yl N-(3,4-dimethylphenyl)carbamothioate is sourced from PubChem (CID 91605380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).