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

C11H13Cl2N3OS — CID 2378477

IUPAC1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2N3OS/c1-17-5-4-14-11(18)16-15-7-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H2,14,16,18)
InChIKeyLDCNCTRACTZKII-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.44
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 2378477) has the molecular formula C11H13Cl2N3OS and a molecular weight of 306.22 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID2378477
Molecular FormulaC11H13Cl2N3OS
Molecular Weight306.22 g/mol
Exact Mass305.02
IUPAC Name1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2N3OS/c1-17-5-4-14-11(18)16-15-7-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H2,14,16,18)
InChIKeyLDCNCTRACTZKII-UHFFFAOYSA-N
XLogP2.44
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.44
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-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689900
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea
CID 8978981
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 2378477) is 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NN=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is LDCNCTRACTZKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3OS/c1-17-5-4-14-11(18)16-15-7-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3,(H2,14,16,18).
What are the key properties of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 306.22 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2378477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).