methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate

C19H20ClFN2O2S2 — CID 100697885

IUPACmethyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCSCc2ccccc2F)ccc1Cl
InChIInChI=1S/C19H20ClFN2O2S2/c1-25-18(24)15-11-14(7-8-16(15)20)23-19(26)22-9-4-10-27-12-13-5-2-3-6-17(13)21/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,22,23,26)
InChIKeyVDNUTSLCCCASEP-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.88
Rot. Bonds8

About methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate

methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate (PubChem CID 100697885) has the molecular formula C19H20ClFN2O2S2 and a molecular weight of 426.97 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
PubChem CID100697885
Molecular FormulaC19H20ClFN2O2S2
Molecular Weight426.97 g/mol
Exact Mass426.06
IUPAC Namemethyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCSCc2ccccc2F)ccc1Cl
InChIInChI=1S/C19H20ClFN2O2S2/c1-25-18(24)15-11-14(7-8-16(15)20)23-19(26)22-9-4-10-27-12-13-5-2-3-6-17(13)21/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,22,23,26)
InChIKeyVDNUTSLCCCASEP-UHFFFAOYSA-N
XLogP4.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100694598
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate (CID 100697885) is methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NCCCSCc2ccccc2F)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
The InChIKey is VDNUTSLCCCASEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S2/c1-25-18(24)15-11-14(7-8-16(15)20)23-19(26)22-9-4-10-27-12-13-5-2-3-6-17(13)21/h2-3,5-8,11H,4,9-10,12H2,1H3,(H2,22,23,26).
What are the key properties of methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate has a molecular weight of 426.97 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100697885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).