[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate

C20H17N3O3S — CID 1208795

IUPAC[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCOc1ccc(C=NNC(N)=S)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H17N3O3S/c1-25-17-10-9-13(12-22-23-20(21)27)11-18(17)26-19(24)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3,(H3,21,23,27)
InChIKeyPYAMNADAQIAPDC-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.23
Rot. Bonds5

About [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate

[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate (PubChem CID 1208795) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
PubChem CID1208795
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCOc1ccc(C=NNC(N)=S)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H17N3O3S/c1-25-17-10-9-13(12-22-23-20(21)27)11-18(17)26-19(24)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3,(H3,21,23,27)
InChIKeyPYAMNADAQIAPDC-UHFFFAOYSA-N
XLogP3.23
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 4680035
[2-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6872498
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
[4-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 3833210
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 2828053
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 5170309
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3948345
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chloro-4,5-difluorobenzoate
CID 5341347

Frequently Asked Questions

What is the IUPAC name of [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate (CID 1208795) is [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate is COc1ccc(C=NNC(N)=S)cc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is PYAMNADAQIAPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-25-17-10-9-13(12-22-23-20(21)27)11-18(17)26-19(24)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3,(H3,21,23,27).
What are the key properties of [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
[5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 1208795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).