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

C14H18ClNO3S — CID 3000477

IUPACpropan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
InChIKeyAXTNFJKQZPETJA-UHFFFAOYSA-N
MW315.82 g/mol
LogP4.03
Rot. Bonds4

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

propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (PubChem CID 3000477) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
PubChem CID3000477
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Namepropan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
InChIKeyAXTNFJKQZPETJA-UHFFFAOYSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
CID 1385
4-{[4-Chloro-3-(ethoxycarbonyl)phenyl]amino}-4-oxo-2-butenoic acid
CID 2177557
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
CID 3000973
Methyl 5-Amino-2-chlorobenzoate
CID 5200412
2-(2-Chlorophenyl)-2-oxoethyl 3-(propionylamino)benzoate
CID 887620
Methyl 5-[(anilinocarbonyl)amino]-2-chlorobenzoate
CID 967098
Benzoic acid, 2-chloro-5-(((3-methyl-2-thienyl)thioxomethyl)amino)-, 2-methyl-1-(1-methylethyl)propyl ester
CID 3000898
Benzoic acid, 2-chloro-5-(((2-methoxyphenyl)thioxomethyl)amino)-, 1-methylethyl ester
CID 3000966
Benzoic acid, 2-chloro-5-(((2-fluorophenyl)thioxomethyl)amino)-, cyclohexyl ester
CID 3000975
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, 2-methylpropyl ester
CID 3001520
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, ethyl ester
CID 3001521
Benzoic acid, 2-chloro-5-(((1-methylethoxy)thioxomethyl)amino)-, cyclopropylmethyl ester
CID 3001529

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate (CID 3000477) is propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is CC(C)OC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
The InChIKey is AXTNFJKQZPETJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20).
What are the key properties of propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate?
propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate has a molecular weight of 315.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate is sourced from PubChem (CID 3000477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).