1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea

C18H15ClFN3O3S — CID 9427837

IUPAC1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H15ClFN3O3S/c19-12-9-11(10-15-17(12)26-8-7-25-15)5-6-16(24)22-23-18(27)21-14-4-2-1-3-13(14)20/h1-6,9-10H,7-8H2,(H,22,24)(H2,21,23,27)/b6-5+
InChIKeyFPTDCDYAIYKADV-AATRIKPKSA-N
MW407.85 g/mol
LogP3.28
Rot. Bonds3

About 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea

1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea (PubChem CID 9427837) has the molecular formula C18H15ClFN3O3S and a molecular weight of 407.85 g/mol. Its IUPAC name is 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea
PubChem CID9427837
Molecular FormulaC18H15ClFN3O3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC Name1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H15ClFN3O3S/c19-12-9-11(10-15-17(12)26-8-7-25-15)5-6-16(24)22-23-18(27)21-14-4-2-1-3-13(14)20/h1-6,9-10H,7-8H2,(H,22,24)(H2,21,23,27)/b6-5+
InChIKeyFPTDCDYAIYKADV-AATRIKPKSA-N
XLogP3.28
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
CID 9425987
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide
CID 9428053
N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]furan-2-carbohydrazide
CID 9428090
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 9186304
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468679

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea (CID 9427837) is 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is FPTDCDYAIYKADV-AATRIKPKSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S/c19-12-9-11(10-15-17(12)26-8-7-25-15)5-6-16(24)22-23-18(27)21-14-4-2-1-3-13(14)20/h1-6,9-10H,7-8H2,(H,22,24)(H2,21,23,27)/b6-5+.
What are the key properties of 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea?
1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 407.85 g/mol, XLogP of 3.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9427837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).