1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea

C19H22FN3OS — CID 53488476

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(CN3CCCC3)c2)cc1F
InChIInChI=1S/C19H22FN3OS/c1-24-18-8-7-16(12-17(18)20)22-19(25)21-15-6-4-5-14(11-15)13-23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,21,22,25)
InChIKeyOMFICKGGKPWDIP-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.24
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea

1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea (PubChem CID 53488476) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
PubChem CID53488476
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(CN3CCCC3)c2)cc1F
InChIInChI=1S/C19H22FN3OS/c1-24-18-8-7-16(12-17(18)20)22-19(25)21-15-6-4-5-14(11-15)13-23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,21,22,25)
InChIKeyOMFICKGGKPWDIP-UHFFFAOYSA-N
XLogP4.24
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
CID 53489200
1-(3-ethylphenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 53364726
1-(3-fluoro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 53488470
3-fluoro-4-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 17445967
3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 34453729
1-(2,3-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 53364769
2-(2-methoxyphenoxy)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131930532
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
7-methoxy-N-[3-(piperidin-1-ylmethyl)phenyl]-1-benzofuran-2-carboxamide
CID 78867827
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea (CID 53488476) is 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea is COc1ccc(NC(=S)Nc2cccc(CN3CCCC3)c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
The InChIKey is OMFICKGGKPWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-24-18-8-7-16(12-17(18)20)22-19(25)21-15-6-4-5-14(11-15)13-23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,21,22,25).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea has a molecular weight of 359.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea is sourced from PubChem (CID 53488476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).