1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea

C23H24FN3O3S2 — CID 46006548

IUPAC1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
SMILESCOc1cccc(CN(C(=S)Nc2ccc(F)cc2)C2CC2)c1OCc1nc(CO)cs1
InChIInChI=1S/C23H24FN3O3S2/c1-29-20-4-2-3-15(22(20)30-13-21-25-18(12-28)14-32-21)11-27(19-9-10-19)23(31)26-17-7-5-16(24)6-8-17/h2-8,14,19,28H,9-13H2,1H3,(H,26,31)
InChIKeyBOQGPKYEAYRLQI-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.72
Rot. Bonds9

About 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea

1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea (PubChem CID 46006548) has the molecular formula C23H24FN3O3S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
PubChem CID46006548
Molecular FormulaC23H24FN3O3S2
Molecular Weight473.60 g/mol
Exact Mass473.12
IUPAC Name1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
SMILESCOc1cccc(CN(C(=S)Nc2ccc(F)cc2)C2CC2)c1OCc1nc(CO)cs1
InChIInChI=1S/C23H24FN3O3S2/c1-29-20-4-2-3-15(22(20)30-13-21-25-18(12-28)14-32-21)11-27(19-9-10-19)23(31)26-17-7-5-16(24)6-8-17/h2-8,14,19,28H,9-13H2,1H3,(H,26,31)
InChIKeyBOQGPKYEAYRLQI-UHFFFAOYSA-N
XLogP4.72
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-ethyl-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea
CID 46006549
N-cyclopropyl-3-fluoro-N-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]benzamide
CID 46006525
N-cyclopropyl-N-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-2-phenylacetamide
CID 42836795
N-cyclopropyl-N-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]benzenesulfonamide
CID 42836829
N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 93165952
N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46009473
[3-methoxy-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487345
1-cyclopentyl-3-phenyl-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 17370509
N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]acetamide
CID 42836734
2-[4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9169453
2-[cyclopropyl-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]amino]ethanol
CID 60510275
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
CID 93165943

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea (CID 46006548) is 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea is COc1cccc(CN(C(=S)Nc2ccc(F)cc2)C2CC2)c1OCc1nc(CO)cs1.
What is the InChIKey of 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
The InChIKey is BOQGPKYEAYRLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S2/c1-29-20-4-2-3-15(22(20)30-13-21-25-18(12-28)14-32-21)11-27(19-9-10-19)23(31)26-17-7-5-16(24)6-8-17/h2-8,14,19,28H,9-13H2,1H3,(H,26,31).
What are the key properties of 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea?
1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea has a molecular weight of 473.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4-fluorophenyl)-1-[[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]thiourea is sourced from PubChem (CID 46006548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).