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

C14H19N3OS — CID 9111484

IUPAC1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea
SMILESCOc1ccccc1/C=C/C=N\NC(=S)NC(C)C
InChIInChI=1S/C14H19N3OS/c1-11(2)16-14(19)17-15-10-6-8-12-7-4-5-9-13(12)18-3/h4-11H,1-3H3,(H2,16,17,19)/b8-6+,15-10-
InChIKeyCUEVKXYEEKHEIA-IXSXMTFLSA-N
MW277.39 g/mol
LogP2.57
Rot. Bonds5

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

1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea (PubChem CID 9111484) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea
PubChem CID9111484
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea
SMILESCOc1ccccc1/C=C/C=N\NC(=S)NC(C)C
InChIInChI=1S/C14H19N3OS/c1-11(2)16-14(19)17-15-10-6-8-12-7-4-5-9-13(12)18-3/h4-11H,1-3H3,(H2,16,17,19)/b8-6+,15-10-
InChIKeyCUEVKXYEEKHEIA-IXSXMTFLSA-N
XLogP2.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea (CID 9111484) is 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea is COc1ccccc1/C=C/C=N\NC(=S)NC(C)C.
What is the InChIKey of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea?
The InChIKey is CUEVKXYEEKHEIA-IXSXMTFLSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11(2)16-14(19)17-15-10-6-8-12-7-4-5-9-13(12)18-3/h4-11H,1-3H3,(H2,16,17,19)/b8-6+,15-10-.
What are the key properties of 1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea?
1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea has a molecular weight of 277.39 g/mol, XLogP of 2.57, 5 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-propan-2-ylthiourea is sourced from PubChem (CID 9111484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).