1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea

C16H23ClFN3S — CID 100739204

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESC[C@H]1CCCN(CCCNC(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H23ClFN3S/c1-12-4-2-8-21(11-12)9-3-7-19-16(22)20-13-5-6-15(18)14(17)10-13/h5-6,10,12H,2-4,7-9,11H2,1H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyJGIIHXXFSVPOGC-LBPRGKRZSA-N
MW343.90 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea (PubChem CID 100739204) has the molecular formula C16H23ClFN3S and a molecular weight of 343.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
PubChem CID100739204
Molecular FormulaC16H23ClFN3S
Molecular Weight343.90 g/mol
Exact Mass343.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESC[C@H]1CCCN(CCCNC(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H23ClFN3S/c1-12-4-2-8-21(11-12)9-3-7-19-16(22)20-13-5-6-15(18)14(17)10-13/h5-6,10,12H,2-4,7-9,11H2,1H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyJGIIHXXFSVPOGC-LBPRGKRZSA-N
XLogP3.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
CID 100739477
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
1-(2,6-difluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739285
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
4-chloro-2-fluoro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119720
1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea
CID 3002937
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea (CID 100739204) is 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea is C[C@H]1CCCN(CCCNC(=S)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
The InChIKey is JGIIHXXFSVPOGC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClFN3S/c1-12-4-2-8-21(11-12)9-3-7-19-16(22)20-13-5-6-15(18)14(17)10-13/h5-6,10,12H,2-4,7-9,11H2,1H3,(H2,19,20,22)/t12-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea has a molecular weight of 343.90 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100739204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).