1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

C13H19N3OS — CID 3271002

IUPAC1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc(C=NNC(=S)NCCOC)cc1
InChIInChI=1S/C13H19N3OS/c1-3-11-4-6-12(7-5-11)10-15-16-13(18)14-8-9-17-2/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,18)
InChIKeyFLVLPTJWTOQGFJ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.69
Rot. Bonds6

About 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 3271002) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID3271002
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCc1ccc(C=NNC(=S)NCCOC)cc1
InChIInChI=1S/C13H19N3OS/c1-3-11-4-6-12(7-5-11)10-15-16-13(18)14-8-9-17-2/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,18)
InChIKeyFLVLPTJWTOQGFJ-UHFFFAOYSA-N
XLogP1.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-(2-methoxyethyl)-3-[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 6383625
1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 6906755
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 3271002) is 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is CCc1ccc(C=NNC(=S)NCCOC)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is FLVLPTJWTOQGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-11-4-6-12(7-5-11)10-15-16-13(18)14-8-9-17-2/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 265.38 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3271002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).