1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea

C20H19FN4O3S — CID 8942215

IUPAC1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1cc(/C=C/C(=O)NNC(=S)NCc2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C20H19FN4O3S/c1-27-18-12-14(4-8-17(18)28-11-10-22)5-9-19(26)24-25-20(29)23-13-15-2-6-16(21)7-3-15/h2-9,12H,11,13H2,1H3,(H,24,26)(H2,23,25,29)/b9-5+
InChIKeyNLWJPWOLMASYEX-WEVVVXLNSA-N
MW414.46 g/mol
LogP2.45
Rot. Bonds7

About 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea

1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 8942215) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID8942215
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1cc(/C=C/C(=O)NNC(=S)NCc2ccc(F)cc2)ccc1OCC#N
InChIInChI=1S/C20H19FN4O3S/c1-27-18-12-14(4-8-17(18)28-11-10-22)5-9-19(26)24-25-20(29)23-13-15-2-6-16(21)7-3-15/h2-9,12H,11,13H2,1H3,(H,24,26)(H2,23,25,29)/b9-5+
InChIKeyNLWJPWOLMASYEX-WEVVVXLNSA-N
XLogP2.45
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea with MolForge

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Related Compounds

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 4805984
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 9304211
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9469345
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
1-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9325769
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
N'-[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 9332990
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea (CID 8942215) is 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea is COc1cc(/C=C/C(=O)NNC(=S)NCc2ccc(F)cc2)ccc1OCC#N.
What is the InChIKey of 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is NLWJPWOLMASYEX-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-27-18-12-14(4-8-17(18)28-11-10-22)5-9-19(26)24-25-20(29)23-13-15-2-6-16(21)7-3-15/h2-9,12H,11,13H2,1H3,(H,24,26)(H2,23,25,29)/b9-5+.
What are the key properties of 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 414.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 8942215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).