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

C18H31ClN2O4S — CID 143811364

IUPACethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
SMILESCC.CC.COC(=O)CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C14H19ClN2O4S.2C2H6/c1-19-11-8-10(12(20-2)7-9(11)15)17-14(22)16-6-4-5-13(18)21-3;2*1-2/h7-8H,4-6H2,1-3H3,(H2,16,17,22);2*1-2H3
InChIKeyPANMOHRZBIGQOC-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.65
Rot. Bonds7

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

ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate (PubChem CID 143811364) has the molecular formula C18H31ClN2O4S and a molecular weight of 406.98 g/mol. Its IUPAC name is ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
PubChem CID143811364
Molecular FormulaC18H31ClN2O4S
Molecular Weight406.98 g/mol
Exact Mass406.17
IUPAC Nameethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
SMILESCC.CC.COC(=O)CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C14H19ClN2O4S.2C2H6/c1-19-11-8-10(12(20-2)7-9(11)15)17-14(22)16-6-4-5-13(18)21-3;2*1-2/h7-8H,4-6H2,1-3H3,(H2,16,17,22);2*1-2H3
InChIKeyPANMOHRZBIGQOC-UHFFFAOYSA-N
XLogP4.65
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.65
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;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
CID 71589910
pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
CID 3736152
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
methyl 4-[(4-amino-3,5-dichlorophenyl)carbamothioylamino]butanoate
CID 9053925
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8748306
N'-(4-chloro-2,5-dimethoxyphenyl)-N-(3-formamidopropyl)oxamide
CID 108528884

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
The IUPAC name of ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate (CID 143811364) is ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
The canonical SMILES for ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate is CC.CC.COC(=O)CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
The InChIKey is PANMOHRZBIGQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S.2C2H6/c1-19-11-8-10(12(20-2)7-9(11)15)17-14(22)16-6-4-5-13(18)21-3;2*1-2/h7-8H,4-6H2,1-3H3,(H2,16,17,22);2*1-2H3.
What are the key properties of ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate?
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate has a molecular weight of 406.98 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 143811364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).