N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide

C18H23N3O3S2 — CID 1172884

IUPACN-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCCNC(=S)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC
InChIInChI=1S/C18H23N3O3S2/c1-4-19-18(25)21-13-11-14(23-5-2)12(10-15(13)24-6-3)20-17(22)16-8-7-9-26-16/h7-11H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyLFCOEQGAPUUBFT-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.10
Rot. Bonds8

About N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide

N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide (PubChem CID 1172884) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide
PubChem CID1172884
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCCNC(=S)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC
InChIInChI=1S/C18H23N3O3S2/c1-4-19-18(25)21-13-11-14(23-5-2)12(10-15(13)24-6-3)20-17(22)16-8-7-9-26-16/h7-11H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyLFCOEQGAPUUBFT-UHFFFAOYSA-N
XLogP4.10
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide (CID 1172884) is N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide is CCNC(=S)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC.
What is the InChIKey of N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is LFCOEQGAPUUBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-4-19-18(25)21-13-11-14(23-5-2)12(10-15(13)24-6-3)20-17(22)16-8-7-9-26-16/h7-11H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25).
What are the key properties of N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
N-[2,5-diethoxy-4-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 4.10, 8 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-(ethylcarbamothioylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1172884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).