ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

C14H18N4O4S2 — CID 2196048

IUPACethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)OCC)c1
InChIInChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-6-5-7-10(8-9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
InChIKeyURXFYTKCCMASJX-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.57
Rot. Bonds4

About ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate

ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 2196048) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID2196048
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Nameethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)OCC)c1
InChIInChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-6-5-7-10(8-9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
InChIKeyURXFYTKCCMASJX-UHFFFAOYSA-N
XLogP2.57
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Thiophanate-Methyl
CID 3032791
Thiophanate
CID 3032792
Thiophamine
CID 3032830
Methyl [(2-{[(methoxycarbonyl)carbamothioyl]amino}phenyl)carbamoyl]carbamate
CID 14619080
Methyl {[2-(carbamothioylamino)phenyl] carbamothioyl}carbamate
CID 139594622
N-(3-{[(propionylamino)carbonothioyl]amino}phenyl)propanamide
CID 884896
N-(3-{[(pentanoylamino)carbothioyl]amino}phenyl)propanamide
CID 1718170
Carbamic acid, [[(4-fluorophenyl)amino]thioxomethyl]-, ethyl ester
CID 2826699
N-[3-(acetylcarbamothioylamino)phenyl]pentanamide
CID 2187316
ethyl N-[(2,4-difluorophenyl)carbamothioyl]carbamate
CID 2824642
C,C'-Diethyl N,N'-1,3-phenylenebis[carbamate]
CID 897252
ethyl N-(phenylcarbamoyl)carbamate
CID 12956052

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate (CID 2196048) is ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1cccc(NC(=S)NC(=O)OCC)c1.
What is the InChIKey of ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is URXFYTKCCMASJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-6-5-7-10(8-9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24).
What are the key properties of ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate?
ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 370.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 2196048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).