1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea

C17H15BrFN3OS — CID 7977670

IUPAC1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cc(Br)ccc1F)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H15BrFN3OS/c18-14-7-8-15(19)13(10-14)6-9-16(23)21-22-17(24)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)(H2,20,22,24)/b9-6+
InChIKeyGKLSVEFDYBIEJS-RMKNXTFCSA-N
MW408.30 g/mol
LogP3.30
Rot. Bonds4

About 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea

1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea (PubChem CID 7977670) has the molecular formula C17H15BrFN3OS and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
PubChem CID7977670
Molecular FormulaC17H15BrFN3OS
Molecular Weight408.30 g/mol
Exact Mass407.01
IUPAC Name1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea
SMILESO=C(/C=C/c1cc(Br)ccc1F)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H15BrFN3OS/c18-14-7-8-15(19)13(10-14)6-9-16(23)21-22-17(24)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)(H2,20,22,24)/b9-6+
InChIKeyGKLSVEFDYBIEJS-RMKNXTFCSA-N
XLogP3.30
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
3-[[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]methyl]-N-ethylbenzamide
CID 55770244
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
N-[3-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 55904223
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18289148
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 8942724
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea (CID 7977670) is 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea is O=C(/C=C/c1cc(Br)ccc1F)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is GKLSVEFDYBIEJS-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15BrFN3OS/c18-14-7-8-15(19)13(10-14)6-9-16(23)21-22-17(24)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)(H2,20,22,24)/b9-6+.
What are the key properties of 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea?
1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 408.30 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 7977670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).