1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C18H20FN3O3S — CID 9428126

IUPAC1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C18H20FN3O3S/c1-12(11-24-2)20-18(26)22-21-17(23)10-8-13-7-9-16(25-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,26)/b10-8+/t12-/m1/s1
InChIKeyDTTCJMCBIIETEQ-ZJNQMXKESA-N
MW377.44 g/mol
LogP2.63
Rot. Bonds6

About 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9428126) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9428126
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C18H20FN3O3S/c1-12(11-24-2)20-18(26)22-21-17(23)10-8-13-7-9-16(25-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,26)/b10-8+/t12-/m1/s1
InChIKeyDTTCJMCBIIETEQ-ZJNQMXKESA-N
XLogP2.63
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.63
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

methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9278098
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478002
N'-[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]furan-2-carbohydrazide
CID 9428099
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 9140747
N'-(4,6-dimethylpyrimidin-2-yl)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 71899302
(E)-N'-[2-(2-cyanophenoxy)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 9428386
1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9086970
[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9340951
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 8940077
methyl 2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
CID 39725906
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9428126) is 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)/C=C/c1ccc(-c2ccccc2F)o1.
What is the InChIKey of 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is DTTCJMCBIIETEQ-ZJNQMXKESA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12(11-24-2)20-18(26)22-21-17(23)10-8-13-7-9-16(25-13)14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,26)/b10-8+/t12-/m1/s1.
What are the key properties of 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 377.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9428126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).