1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea

C13H18ClN3O2S — CID 3511527

IUPAC1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C13H18ClN3O2S/c1-4-15-13(20)17-16-8-9-6-10(14)12(18-3)11(7-9)19-5-2/h6-8H,4-5H2,1-3H3,(H2,15,17,20)
InChIKeyJSXJONHOAWETPW-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.57
Rot. Bonds6

About 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea

1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 3511527) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID3511527
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C13H18ClN3O2S/c1-4-15-13(20)17-16-8-9-6-10(14)12(18-3)11(7-9)19-5-2/h6-8H,4-5H2,1-3H3,(H2,15,17,20)
InChIKeyJSXJONHOAWETPW-UHFFFAOYSA-N
XLogP2.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.57
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-chloro-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 4038892
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
1-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851414
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
(NZ)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 5412015
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 110515767
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
N-benzyl-N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8900710

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea (CID 3511527) is 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(Cl)c(OC)c(OCC)c1.
What is the InChIKey of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is JSXJONHOAWETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-4-15-13(20)17-16-8-9-6-10(14)12(18-3)11(7-9)19-5-2/h6-8H,4-5H2,1-3H3,(H2,15,17,20).
What are the key properties of 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 315.83 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3511527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).