1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea

C13H17N3OS — CID 7933068

IUPAC1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea
SMILESCCNC(=S)N/N=C\C=C\c1ccccc1OC
InChIInChI=1S/C13H17N3OS/c1-3-14-13(18)16-15-10-6-8-11-7-4-5-9-12(11)17-2/h4-10H,3H2,1-2H3,(H2,14,16,18)/b8-6+,15-10-
InChIKeyPLXSYVBQSVZEGO-IXSXMTFLSA-N
MW263.37 g/mol
LogP2.18
Rot. Bonds5

About 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea

1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea (PubChem CID 7933068) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea
PubChem CID7933068
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea
SMILESCCNC(=S)N/N=C\C=C\c1ccccc1OC
InChIInChI=1S/C13H17N3OS/c1-3-14-13(18)16-15-10-6-8-11-7-4-5-9-12(11)17-2/h4-10H,3H2,1-2H3,(H2,14,16,18)/b8-6+,15-10-
InChIKeyPLXSYVBQSVZEGO-IXSXMTFLSA-N
XLogP2.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Anisaldehyde, thiosemicarbazone
CID 6864775
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
1-[1-[4-(Difluoromethoxy)phenyl]propylideneamino]-3-isopropyl-thiourea
CID 5978123
(2E)-2-[2-(2-phenoxyethoxy)benzylidene]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 9555040
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584576
1-[(E)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-3-propan-2-ylthiourea
CID 9667010
1-ethyl-3-[(E)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 9682237
N1-(3-methoxypropyl)-2-(4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 6271562
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
2-Methoxybenzaldehyde thiosemicarbazone
CID 5356965
5-(2-methoxyphenyl)-1,2,4-triazine-3(2H)-thione
CID 2949213
1-[1-(4-Methoxyphenyl)ethylideneamino]-3-phenethyl-thiourea
CID 6247270

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea (CID 7933068) is 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea is CCNC(=S)N/N=C\C=C\c1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea?
The InChIKey is PLXSYVBQSVZEGO-IXSXMTFLSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-14-13(18)16-15-10-6-8-11-7-4-5-9-12(11)17-2/h4-10H,3H2,1-2H3,(H2,14,16,18)/b8-6+,15-10-.
What are the key properties of 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea?
1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea has a molecular weight of 263.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea is sourced from PubChem (CID 7933068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).