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

C12H15N3OS — CID 9071920

IUPAC1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C\C=C\c1ccccc1OC
InChIInChI=1S/C12H15N3OS/c1-13-12(17)15-14-9-5-7-10-6-3-4-8-11(10)16-2/h3-9H,1-2H3,(H2,13,15,17)/b7-5+,14-9-
InChIKeyQSPWGGPTMPBEKR-UHFVGQSGSA-N
MW249.34 g/mol
LogP1.79
Rot. Bonds4

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

1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea (PubChem CID 9071920) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea
PubChem CID9071920
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C\C=C\c1ccccc1OC
InChIInChI=1S/C12H15N3OS/c1-13-12(17)15-14-9-5-7-10-6-3-4-8-11(10)16-2/h3-9H,1-2H3,(H2,13,15,17)/b7-5+,14-9-
InChIKeyQSPWGGPTMPBEKR-UHFVGQSGSA-N
XLogP1.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.79
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

[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 57221575
4-chloro-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]benzamide
CID 6899373
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496
copper;1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 72672069
N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 9122697
1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508409
1-(2-methoxy-6-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123792711
2-(4-cyanophenoxy)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 6823301
N-(furan-2-ylmethyl)-N'-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]oxamide
CID 27686217
3-(4-fluorophenyl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6869495

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea (CID 9071920) is 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea is CNC(=S)N/N=C\C=C\c1ccccc1OC.
What is the InChIKey of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea?
The InChIKey is QSPWGGPTMPBEKR-UHFVGQSGSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-13-12(17)15-14-9-5-7-10-6-3-4-8-11(10)16-2/h3-9H,1-2H3,(H2,13,15,17)/b7-5+,14-9-.
What are the key properties of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea?
1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea has a molecular weight of 249.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea is sourced from PubChem (CID 9071920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).