pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate

C16H23ClN2O4S — CID 3736152

IUPACpentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
SMILESCCCCCOC(=O)CNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C16H23ClN2O4S/c1-4-5-6-7-23-15(20)10-18-16(24)19-12-9-13(21-2)11(17)8-14(12)22-3/h8-9H,4-7,10H2,1-3H3,(H2,18,19,24)
InChIKeyXKDOVKMVGAKVFI-UHFFFAOYSA-N
MW374.89 g/mol
LogP3.38
Rot. Bonds9

About pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate

pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate (PubChem CID 3736152) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate.

Molecular Properties

Compound Namepentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
PubChem CID3736152
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Namepentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
SMILESCCCCCOC(=O)CNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C16H23ClN2O4S/c1-4-5-6-7-23-15(20)10-18-16(24)19-12-9-13(21-2)11(17)8-14(12)22-3/h8-9H,4-7,10H2,1-3H3,(H2,18,19,24)
InChIKeyXKDOVKMVGAKVFI-UHFFFAOYSA-N
XLogP3.38
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 53.38
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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Related Compounds

ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
CID 71589910
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
CID 3863219
pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate
CID 3736151
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 60853463
N-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]butanamide
CID 113001547
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea
CID 3691406
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
CID 3671282
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate?
The IUPAC name of pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate (CID 3736152) is pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate.
What is the SMILES notation for pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate?
The canonical SMILES for pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate is CCCCCOC(=O)CNC(=S)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate?
The InChIKey is XKDOVKMVGAKVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-4-5-6-7-23-15(20)10-18-16(24)19-12-9-13(21-2)11(17)8-14(12)22-3/h8-9H,4-7,10H2,1-3H3,(H2,18,19,24).
What are the key properties of pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate?
pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate has a molecular weight of 374.89 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate is sourced from PubChem (CID 3736152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).