ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate

C14H20N4O4S2 — CID 3999700

IUPACethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cc(C(=S)NC(=O)OCC)n(C)c1C
InChIInChI=1S/C14H20N4O4S2/c1-5-21-13(19)16-11(23)10-7-9(8(3)18(10)4)15-12(24)17-14(20)22-6-2/h7H,5-6H2,1-4H3,(H,16,19,23)(H2,15,17,20,24)
InChIKeyIANUUJAFBAJSIJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.20
Rot. Bonds4

About ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate

ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate (PubChem CID 3999700) has the molecular formula C14H20N4O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate
PubChem CID3999700
Molecular FormulaC14H20N4O4S2
Molecular Weight372.47 g/mol
Exact Mass372.09
IUPAC Nameethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cc(C(=S)NC(=O)OCC)n(C)c1C
InChIInChI=1S/C14H20N4O4S2/c1-5-21-13(19)16-11(23)10-7-9(8(3)18(10)4)15-12(24)17-14(20)22-6-2/h7H,5-6H2,1-4H3,(H,16,19,23)(H2,15,17,20,24)
InChIKeyIANUUJAFBAJSIJ-UHFFFAOYSA-N
XLogP2.20
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate?
The IUPAC name of ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate (CID 3999700) is ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate.
What is the SMILES notation for ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate?
The canonical SMILES for ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate is CCOC(=O)NC(=S)Nc1cc(C(=S)NC(=O)OCC)n(C)c1C.
What is the InChIKey of ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate?
The InChIKey is IANUUJAFBAJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S2/c1-5-21-13(19)16-11(23)10-7-9(8(3)18(10)4)15-12(24)17-14(20)22-6-2/h7H,5-6H2,1-4H3,(H,16,19,23)(H2,15,17,20,24).
What are the key properties of ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate?
ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(ethoxycarbonylcarbamothioylamino)-1,5-dimethylpyrrole-2-carbothioyl]carbamate is sourced from PubChem (CID 3999700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).