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

C20H27N3O3S2 — CID 1172883

IUPACN-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1cccs1
InChIInChI=1S/C20H27N3O3S2/c1-5-25-16-11-15(23-20(27)21-12-13(3)4)17(26-6-2)10-14(16)22-19(24)18-8-7-9-28-18/h7-11,13H,5-6,12H2,1-4H3,(H,22,24)(H2,21,23,27)
InChIKeyLACUECCYMJPJCM-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.74
Rot. Bonds9

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

N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide (PubChem CID 1172883) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide
PubChem CID1172883
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC NameN-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1cccs1
InChIInChI=1S/C20H27N3O3S2/c1-5-25-16-11-15(23-20(27)21-12-13(3)4)17(26-6-2)10-14(16)22-19(24)18-8-7-9-28-18/h7-11,13H,5-6,12H2,1-4H3,(H,22,24)(H2,21,23,27)
InChIKeyLACUECCYMJPJCM-UHFFFAOYSA-N
XLogP4.74
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.74
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-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide (CID 1172883) is N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide is CCOc1cc(NC(=S)NCC(C)C)c(OCC)cc1NC(=O)c1cccs1.
What is the InChIKey of N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is LACUECCYMJPJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-5-25-16-11-15(23-20(27)21-12-13(3)4)17(26-6-2)10-14(16)22-19(24)18-8-7-9-28-18/h7-11,13H,5-6,12H2,1-4H3,(H,22,24)(H2,21,23,27).
What are the key properties of N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
N-[2,5-diethoxy-4-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 4.74, 9 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-(2-methylpropylcarbamothioylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1172883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).