cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

C15H18ClNO3S — CID 3001529

IUPACcyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1
InChIInChI=1S/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)
InChIKeyUMHUCTYQASNIEW-UHFFFAOYSA-N
MW327.83 g/mol
LogP4.03
Rot. Bonds5

About cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate

cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3001529) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Namecyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3001529
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Namecyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1
InChIInChI=1S/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)
InChIKeyUMHUCTYQASNIEW-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3001529) is cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is CC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OCC2CC2)c1.
What is the InChIKey of cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is UMHUCTYQASNIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21).
What are the key properties of cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 327.83 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3001529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).