[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea

C11H14ClN3O2S — CID 6872653

IUPAC[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C11H14ClN3O2S/c1-3-17-10-8(12)4-7(5-9(10)16-2)6-14-15-11(13)18/h4-6H,3H2,1-2H3,(H3,13,15,18)/b14-6+
InChIKeyXGODTOTWVRSKPI-MKMNVTDBSA-N
MW287.77 g/mol
LogP1.91
Rot. Bonds5

About [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea

[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea (PubChem CID 6872653) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea
PubChem CID6872653
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea
SMILESCCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C11H14ClN3O2S/c1-3-17-10-8(12)4-7(5-9(10)16-2)6-14-15-11(13)18/h4-6H,3H2,1-2H3,(H3,13,15,18)/b14-6+
InChIKeyXGODTOTWVRSKPI-MKMNVTDBSA-N
XLogP1.91
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2-Chlorobenzyl)oxy]-3-methoxybenzaldehyde thiosemicarbazone
CID 6872500
2-[(3-Chlorobenzyl)oxy]-3-methoxybenzaldehyde thiosemicarbazone
CID 6872538
3-Chloro-5-ethoxy-4-methoxybenzaldehyde oxime
CID 6874334
3-Chloro-5-methoxy-4-(2-propyn-1-yloxy)benzaldehyde oxime
CID 6898111
3-Chloro-5-ethoxy-4-(2-propynyloxy)benzaldehyde thiosemicarbazone
CID 20846963
(NE)-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydroxylamine
CID 6898160
N-(3,4-Dimethoxy-2-chlorobenzylideneamino)guanidine
CID 9816547
3-Chloro-4,5-diethoxybenzaldehyde oxime
CID 5416456
3-Chloro-5-ethoxy-4-propoxybenzaldehyde oxime
CID 6893072
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]hydroxylamine
CID 6893124
N-(5-amino-1H-tetraazol-1-yl)-N-(3-chloro-4,5-dimethoxybenzylidene)amine
CID 6858492
(2E)-2-[(3,4-Diethoxyphenyl)methylidene]hydrazine-1-carbothioamide
CID 9561050

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea (CID 6872653) is [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea is CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OC.
What is the InChIKey of [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is XGODTOTWVRSKPI-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-3-17-10-8(12)4-7(5-9(10)16-2)6-14-15-11(13)18/h4-6H,3H2,1-2H3,(H3,13,15,18)/b14-6+.
What are the key properties of [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea?
[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 287.77 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6872653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).