1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea

C17H18FN3O2S — CID 8942802

IUPAC1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
SMILESCOCc1cccc(C(=O)NNC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FN3O2S/c1-23-11-13-3-2-4-14(9-13)16(22)20-21-17(24)19-10-12-5-7-15(18)8-6-12/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyNGHYKYMCGYISJD-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.28
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea

1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea (PubChem CID 8942802) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
PubChem CID8942802
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
SMILESCOCc1cccc(C(=O)NNC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FN3O2S/c1-23-11-13-3-2-4-14(9-13)16(22)20-21-17(24)19-10-12-5-7-15(18)8-6-12/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyNGHYKYMCGYISJD-UHFFFAOYSA-N
XLogP2.28
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.28
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

N-[(4-fluorophenyl)methyl]-3-(methoxymethyl)benzamide
CID 7603190
1-tert-butyl-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 9425953
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
N-[[4-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)benzamide
CID 37358180
N'-(4-fluorobenzoyl)-4-(methoxymethyl)benzohydrazide
CID 8573769
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
3-bromo-N-[[4-(methoxymethyl)phenyl]methyl]benzamide
CID 39271149
2,6-difluoro-N-[2-[[3-(methoxymethyl)benzoyl]amino]ethyl]benzamide
CID 56788999
N-(3-fluorophenyl)-3-(methoxymethyl)benzamide
CID 17462584
3-(methoxymethyl)-N-propylbenzamide
CID 60667721
3-fluoro-N-[2-[[3-(methoxymethyl)benzoyl]amino]ethyl]-4-methylbenzamide
CID 33327149
N'-(cyclohexanecarbonyl)-3-(methoxymethyl)benzohydrazide
CID 9327271

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea (CID 8942802) is 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea is COCc1cccc(C(=O)NNC(=S)NCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
The InChIKey is NGHYKYMCGYISJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-23-11-13-3-2-4-14(9-13)16(22)20-21-17(24)19-10-12-5-7-15(18)8-6-12/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea has a molecular weight of 347.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 8942802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).