1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea

C17H19N3OS — CID 5332459

IUPAC1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H19N3OS/c1-3-21-16-9-7-14(8-10-16)12-18-20-17(22)19-15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H2,19,20,22)/b18-12+
InChIKeyBLWUQOMQBZCPNY-LDADJPATSA-N
MW313.43 g/mol
LogP3.71
Rot. Bonds5

About 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 5332459) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID5332459
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H19N3OS/c1-3-21-16-9-7-14(8-10-16)12-18-20-17(22)19-15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H2,19,20,22)/b18-12+
InChIKeyBLWUQOMQBZCPNY-LDADJPATSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3748826
(E)-3-(4-ethoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 17227329
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 2803769
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
N-(3-methylphenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]oxamide
CID 8988901
1-(3-methylphenyl)-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5432034
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-(3-methylphenyl)oxamide
CID 8932255
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3927035
N-[(4-ethoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 689841
(2S)-2-[(4-ethoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 129449168
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea (CID 5332459) is 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea is CCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is BLWUQOMQBZCPNY-LDADJPATSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-3-21-16-9-7-14(8-10-16)12-18-20-17(22)19-15-6-4-5-13(2)11-15/h4-12H,3H2,1-2H3,(H2,19,20,22)/b18-12+.
What are the key properties of 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 313.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 5332459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).