1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea

C15H22FN3O2S — CID 9150513

IUPAC1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)NCCC(C)C)cc1F
InChIInChI=1S/C15H22FN3O2S/c1-10(2)6-7-17-15(22)19-18-14(20)9-11-4-5-13(21-3)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,20)(H2,17,19,22)
InChIKeyDVGDFKJQSJWIDH-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.92
Rot. Bonds6

About 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea

1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea (PubChem CID 9150513) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea
PubChem CID9150513
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Name1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)NCCC(C)C)cc1F
InChIInChI=1S/C15H22FN3O2S/c1-10(2)6-7-17-15(22)19-18-14(20)9-11-4-5-13(21-3)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,20)(H2,17,19,22)
InChIKeyDVGDFKJQSJWIDH-UHFFFAOYSA-N
XLogP1.92
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9328318
1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
CID 9150304
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
2-(3-fluoro-4-methoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60682387
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428703
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-one
CID 116708613
2-(3-fluoro-4-methoxyphenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 38196743
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea
CID 134006475
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea (CID 9150513) is 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea is COc1ccc(CC(=O)NNC(=S)NCCC(C)C)cc1F.
What is the InChIKey of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea?
The InChIKey is DVGDFKJQSJWIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-10(2)6-7-17-15(22)19-18-14(20)9-11-4-5-13(21-3)12(16)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea?
1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea has a molecular weight of 327.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9150513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).