N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide

C20H31N3O4S — CID 3186775

IUPACN-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide
SMILESCCOCCCNC(=S)Nc1cc(OCC)c(NC(=O)C2CC2)cc1OCC
InChIInChI=1S/C20H31N3O4S/c1-4-25-11-7-10-21-20(28)23-16-13-17(26-5-2)15(12-18(16)27-6-3)22-19(24)14-8-9-14/h12-14H,4-11H2,1-3H3,(H,22,24)(H2,21,23,28)
InChIKeyXMIPSSXCNIQQHL-UHFFFAOYSA-N
MW409.55 g/mol
LogP3.55
Rot. Bonds12

About N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide

N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide (PubChem CID 3186775) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide
PubChem CID3186775
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide
SMILESCCOCCCNC(=S)Nc1cc(OCC)c(NC(=O)C2CC2)cc1OCC
InChIInChI=1S/C20H31N3O4S/c1-4-25-11-7-10-21-20(28)23-16-13-17(26-5-2)15(12-18(16)27-6-3)22-19(24)14-8-9-14/h12-14H,4-11H2,1-3H3,(H,22,24)(H2,21,23,28)
InChIKeyXMIPSSXCNIQQHL-UHFFFAOYSA-N
XLogP3.55
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.55
H-Bond Donors ≤ 53
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 N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide (CID 3186775) is N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide is CCOCCCNC(=S)Nc1cc(OCC)c(NC(=O)C2CC2)cc1OCC.
What is the InChIKey of N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
The InChIKey is XMIPSSXCNIQQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-25-11-7-10-21-20(28)23-16-13-17(26-5-2)15(12-18(16)27-6-3)22-19(24)14-8-9-14/h12-14H,4-11H2,1-3H3,(H,22,24)(H2,21,23,28).
What are the key properties of N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide?
N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide has a molecular weight of 409.55 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 3186775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).