N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide

C18H20N2O2S — CID 5371990

IUPACN-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide
SMILESCC/N=C(\NC(=S)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H20N2O2S/c1-4-19-17(13-5-9-15(21-2)10-6-13)20-18(23)14-7-11-16(22-3)12-8-14/h5-12H,4H2,1-3H3,(H,19,20,23)
InChIKeyVZLRPERCHVMZJZ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.44
Rot. Bonds5

About N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide

N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide (PubChem CID 5371990) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide
PubChem CID5371990
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide
SMILESCC/N=C(\NC(=S)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H20N2O2S/c1-4-19-17(13-5-9-15(21-2)10-6-13)20-18(23)14-7-11-16(22-3)12-8-14/h5-12H,4H2,1-3H3,(H,19,20,23)
InChIKeyVZLRPERCHVMZJZ-UHFFFAOYSA-N
XLogP3.44
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-4,5-dihydro-1H-imidazole
CID 237746
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
1,3-Di(4-imidazolinophenoxyl)propane
CID 122669
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
N-benzyl-4-methoxybenzenecarbothioamide
CID 1520123
2-(4-phenoxyphenyl)-4,5-dihydro-1H-imidazole
CID 17774026
4-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058
3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 919877
2-[4-[(Z)-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]but-2-enoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 6473903
2-[4-[(E)-4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]but-2-enoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 6473906
(4R,5S)-2,4,5-tris(4-methoxyphenyl)-4,5-dihydro-1H-imidazole
CID 5147150
Thiourea, N,N'-bis((4-methoxyphenyl)methyl)-
CID 834166

Frequently Asked Questions

What is the IUPAC name of N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide?
The IUPAC name of N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide (CID 5371990) is N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide?
The canonical SMILES for N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide is CC/N=C(\NC(=S)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide?
The InChIKey is VZLRPERCHVMZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-4-19-17(13-5-9-15(21-2)10-6-13)20-18(23)14-7-11-16(22-3)12-8-14/h5-12H,4H2,1-3H3,(H,19,20,23).
What are the key properties of N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide?
N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide has a molecular weight of 328.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-ethyl-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 5371990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).