1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea

C16H22FN3O2S — CID 9150304

IUPAC1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)NCCC(C)C)cc1F
InChIInChI=1S/C16H22FN3O2S/c1-11(2)8-9-18-16(23)20-19-15(21)7-5-12-4-6-14(22-3)13(17)10-12/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)(H2,18,20,23)/b7-5+
InChIKeyOFLWKZIGRWEFPN-FNORWQNLSA-N
MW339.44 g/mol
LogP2.39
Rot. Bonds6

About 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea

1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea (PubChem CID 9150304) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
PubChem CID9150304
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
SMILESCOc1ccc(/C=C/C(=O)NNC(=S)NCCC(C)C)cc1F
InChIInChI=1S/C16H22FN3O2S/c1-11(2)8-9-18-16(23)20-19-15(21)7-5-12-4-6-14(22-3)13(17)10-12/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)(H2,18,20,23)/b7-5+
InChIKeyOFLWKZIGRWEFPN-FNORWQNLSA-N
XLogP2.39
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea
CID 9150513
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
CID 9150368
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041518
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678076
5-chloro-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 9278532
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea (CID 9150304) is 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea is COc1ccc(/C=C/C(=O)NNC(=S)NCCC(C)C)cc1F.
What is the InChIKey of 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
The InChIKey is OFLWKZIGRWEFPN-FNORWQNLSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-11(2)8-9-18-16(23)20-19-15(21)7-5-12-4-6-14(22-3)13(17)10-12/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)(H2,18,20,23)/b7-5+.
What are the key properties of 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea has a molecular weight of 339.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9150304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).