N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide

C25H20N2O2S — CID 1343934

IUPACN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H20N2O2S/c1-29-22-14-18-6-3-2-5-17(18)13-20(22)24(28)27-25(30)26-21-12-11-16-10-9-15-7-4-8-19(21)23(15)16/h2-8,11-14H,9-10H2,1H3,(H2,26,27,28,30)
InChIKeyVGWJMUDZWTYZJV-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.23
Rot. Bonds3

About N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide

N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide (PubChem CID 1343934) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide
PubChem CID1343934
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC NameN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H20N2O2S/c1-29-22-14-18-6-3-2-5-17(18)13-20(22)24(28)27-25(30)26-21-12-11-16-10-9-15-7-4-8-19(21)23(15)16/h2-8,11-14H,9-10H2,1H3,(H2,26,27,28,30)
InChIKeyVGWJMUDZWTYZJV-UHFFFAOYSA-N
XLogP5.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1346793
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,4-dimethylbenzamide
CID 1287902
3-methoxy-N-[5-[(3-methoxynaphthalene-2-carbonyl)amino]naphthalen-1-yl]naphthalene-2-carboxamide
CID 5082580
N-(1,2-dihydroacenaphthylen-5-yl)-2,3-dimethoxybenzamide
CID 7533068
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide
CID 17099764
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1396157
4-bromo-3-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 91673634
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 5094297
1,2-dihydroacenaphthylen-5-ylthiourea
CID 851719
2-(1,2-dihydroacenaphthylen-5-ylamino)-N-(2-methoxyphenyl)acetamide
CID 35811813
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21168897
N-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-phenoxypropanamide
CID 30309317

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide (CID 1343934) is N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide?
The InChIKey is VGWJMUDZWTYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-29-22-14-18-6-3-2-5-17(18)13-20(22)24(28)27-25(30)26-21-12-11-16-10-9-15-7-4-8-19(21)23(15)16/h2-8,11-14H,9-10H2,1H3,(H2,26,27,28,30).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide?
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 1343934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).