ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate

C19H33ClN2O4S — CID 143811386

IUPACethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
SMILESCC.CC.CCOC(=O)CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C15H21ClN2O4S.2C2H6/c1-4-22-14(19)6-5-7-17-15(23)18-11-9-12(20-2)10(16)8-13(11)21-3;2*1-2/h8-9H,4-7H2,1-3H3,(H2,17,18,23);2*1-2H3
InChIKeyDWHSUAUFHHLVME-UHFFFAOYSA-N
MW421.00 g/mol
LogP5.04
Rot. Bonds8

About ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate

ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate (PubChem CID 143811386) has the molecular formula C19H33ClN2O4S and a molecular weight of 421.00 g/mol. Its IUPAC name is ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
PubChem CID143811386
Molecular FormulaC19H33ClN2O4S
Molecular Weight421.00 g/mol
Exact Mass420.18
IUPAC Nameethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
SMILESCC.CC.CCOC(=O)CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C15H21ClN2O4S.2C2H6/c1-4-22-14(19)6-5-7-17-15(23)18-11-9-12(20-2)10(16)8-13(11)21-3;2*1-2/h8-9H,4-7H2,1-3H3,(H2,17,18,23);2*1-2H3
InChIKeyDWHSUAUFHHLVME-UHFFFAOYSA-N
XLogP5.04
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.00
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
The IUPAC name of ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate (CID 143811386) is ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
The canonical SMILES for ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate is CC.CC.CCOC(=O)CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
The InChIKey is DWHSUAUFHHLVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S.2C2H6/c1-4-22-14(19)6-5-7-17-15(23)18-11-9-12(20-2)10(16)8-13(11)21-3;2*1-2/h8-9H,4-7H2,1-3H3,(H2,17,18,23);2*1-2H3.
What are the key properties of ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate has a molecular weight of 421.00 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 143811386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).