1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea

C20H24FN3S — CID 100723971

IUPAC1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
SMILESC[C@H]1CCCN(c2ccc(CNC(=S)Nc3cccc(F)c3)cc2)C1
InChIInChI=1S/C20H24FN3S/c1-15-4-3-11-24(14-15)19-9-7-16(8-10-19)13-22-20(25)23-18-6-2-5-17(21)12-18/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H2,22,23,25)/t15-/m0/s1
InChIKeyMVMWQQGDZDJUDL-HNNXBMFYSA-N
MW357.50 g/mol
LogP4.55
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea

1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea (PubChem CID 100723971) has the molecular formula C20H24FN3S and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
PubChem CID100723971
Molecular FormulaC20H24FN3S
Molecular Weight357.50 g/mol
Exact Mass357.17
IUPAC Name1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
SMILESC[C@H]1CCCN(c2ccc(CNC(=S)Nc3cccc(F)c3)cc2)C1
InChIInChI=1S/C20H24FN3S/c1-15-4-3-11-24(14-15)19-9-7-16(8-10-19)13-22-20(25)23-18-6-2-5-17(21)12-18/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H2,22,23,25)/t15-/m0/s1
InChIKeyMVMWQQGDZDJUDL-HNNXBMFYSA-N
XLogP4.55
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
CID 133216149
1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723624
1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 125048125
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
1-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100724551
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197312
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197315
2-(2-fluorophenyl)-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]acetamide
CID 100637147
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-[(4-fluorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100783338
methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
CID 100724003

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea (CID 100723971) is 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea is C[C@H]1CCCN(c2ccc(CNC(=S)Nc3cccc(F)c3)cc2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
The InChIKey is MVMWQQGDZDJUDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24FN3S/c1-15-4-3-11-24(14-15)19-9-7-16(8-10-19)13-22-20(25)23-18-6-2-5-17(21)12-18/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H2,22,23,25)/t15-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea?
1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea has a molecular weight of 357.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea is sourced from PubChem (CID 100723971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).