1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea

C12H17N3O2S — CID 6041187

IUPAC1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C\c1cccc(OC)c1
InChIInChI=1S/C12H17N3O2S/c1-16-7-6-13-12(18)15-14-9-10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,18)/b14-9-
InChIKeyNLIIURVRXBEMEP-ZROIWOOFSA-N
MW267.35 g/mol
LogP1.14
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea

1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 6041187) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
PubChem CID6041187
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C\c1cccc(OC)c1
InChIInChI=1S/C12H17N3O2S/c1-16-7-6-13-12(18)15-14-9-10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,18)/b14-9-
InChIKeyNLIIURVRXBEMEP-ZROIWOOFSA-N
XLogP1.14
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
1-(2-fluorophenyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 7933641

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea (CID 6041187) is 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea is COCCNC(=S)N/N=C\c1cccc(OC)c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is NLIIURVRXBEMEP-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-16-7-6-13-12(18)15-14-9-10-4-3-5-11(8-10)17-2/h3-5,8-9H,6-7H2,1-2H3,(H2,13,15,18)/b14-9-.
What are the key properties of 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea?
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6041187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).