methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate

C16H21ClN2O2S — CID 100601603

IUPACmethyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cc(NC(=S)NC2CCCCCC2)ccc1Cl
InChIInChI=1S/C16H21ClN2O2S/c1-21-15(20)13-10-12(8-9-14(13)17)19-16(22)18-11-6-4-2-3-5-7-11/h8-11H,2-7H2,1H3,(H2,18,19,22)
InChIKeyDOPFXZGNJZERST-UHFFFAOYSA-N
MW340.88 g/mol
LogP4.14
Rot. Bonds3

About methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate

methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate (PubChem CID 100601603) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
PubChem CID100601603
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Namemethyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cc(NC(=S)NC2CCCCCC2)ccc1Cl
InChIInChI=1S/C16H21ClN2O2S/c1-21-15(20)13-10-12(8-9-14(13)17)19-16(22)18-11-6-4-2-3-5-7-11/h8-11H,2-7H2,1H3,(H2,18,19,22)
InChIKeyDOPFXZGNJZERST-UHFFFAOYSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 54.14
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

ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17188800
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 17188698
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17188702
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate?
The IUPAC name of methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate (CID 100601603) is methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate is COC(=O)c1cc(NC(=S)NC2CCCCCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate?
The InChIKey is DOPFXZGNJZERST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-21-15(20)13-10-12(8-9-14(13)17)19-16(22)18-11-6-4-2-3-5-7-11/h8-11H,2-7H2,1H3,(H2,18,19,22).
What are the key properties of methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate?
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate has a molecular weight of 340.88 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate is sourced from PubChem (CID 100601603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).