1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C13H17N3OS — CID 6085782

IUPAC1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccccc1OCC
InChIInChI=1S/C13H17N3OS/c1-3-9-14-13(18)16-15-10-11-7-5-6-8-12(11)17-4-2/h3,5-8,10H,1,4,9H2,2H3,(H2,14,16,18)/b15-10-
InChIKeyUFGQSDPENQFGSS-GDNBJRDFSA-N
MW263.37 g/mol
LogP2.07
Rot. Bonds6

About 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6085782) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID6085782
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C\c1ccccc1OCC
InChIInChI=1S/C13H17N3OS/c1-3-9-14-13(18)16-15-10-11-7-5-6-8-12(11)17-4-2/h3,5-8,10H,1,4,9H2,2H3,(H2,14,16,18)/b15-10-
InChIKeyUFGQSDPENQFGSS-GDNBJRDFSA-N
XLogP2.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
N'-[(Z)-(2-ethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931109
1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5111028
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
1-[(E)-[3-ethoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 110339000
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
CID 9213315
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
CID 135676197
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 53319164
1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110341327

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 6085782) is 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C\c1ccccc1OCC.
What is the InChIKey of 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is UFGQSDPENQFGSS-GDNBJRDFSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-9-14-13(18)16-15-10-11-7-5-6-8-12(11)17-4-2/h3,5-8,10H,1,4,9H2,2H3,(H2,14,16,18)/b15-10-.
What are the key properties of 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 263.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6085782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).