1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

C18H20FN3O3S — CID 8767826

IUPAC1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)[C@H](C)Oc2ccccc2F)cc1
InChIInChI=1S/C18H20FN3O3S/c1-12(25-16-6-4-3-5-15(16)19)17(23)21-22-18(26)20-11-13-7-9-14(24-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-/m0/s1
InChIKeyOUGQYGLRFBUJTQ-LBPRGKRZSA-N
MW377.44 g/mol
LogP2.30
Rot. Bonds6

About 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 8767826) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID8767826
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)[C@H](C)Oc2ccccc2F)cc1
InChIInChI=1S/C18H20FN3O3S/c1-12(25-16-6-4-3-5-15(16)19)17(23)21-22-18(26)20-11-13-7-9-14(24-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-/m0/s1
InChIKeyOUGQYGLRFBUJTQ-LBPRGKRZSA-N
XLogP2.30
TPSA71.62 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 ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 7892059
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
CID 9478897
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
2-(2-fluorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 47102861
N'-[2-(4-ethylphenoxy)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 78565397
(2R)-2-(2-fluorophenoxy)-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 26819769
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
CID 40633643
(2R)-N'-[2-(4-bromophenyl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 7910909
2-(2-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195433

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 8767826) is 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)[C@H](C)Oc2ccccc2F)cc1.
What is the InChIKey of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is OUGQYGLRFBUJTQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12(25-16-6-4-3-5-15(16)19)17(23)21-22-18(26)20-11-13-7-9-14(24-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 377.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8767826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).