methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate

C20H20N4O4S2 — CID 57151450

IUPACmethyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(C=Cc2ccccc2)cc1NC(=S)NC(=O)OC
InChIInChI=1S/C20H20N4O4S2/c1-27-19(25)23-17(29)21-15-11-10-14(9-8-13-6-4-3-5-7-13)12-16(15)22-18(30)24-20(26)28-2/h3-12H,1-2H3,(H2,21,23,25,29)(H2,22,24,26,30)
InChIKeyULFRHOSHRHAJNB-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.96
Rot. Bonds4

About methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate

methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate (PubChem CID 57151450) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
PubChem CID57151450
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Namemethyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(C=Cc2ccccc2)cc1NC(=S)NC(=O)OC
InChIInChI=1S/C20H20N4O4S2/c1-27-19(25)23-17(29)21-15-11-10-14(9-8-13-6-4-3-5-7-13)12-16(15)22-18(30)24-20(26)28-2/h3-12H,1-2H3,(H2,21,23,25,29)(H2,22,24,26,30)
InChIKeyULFRHOSHRHAJNB-UHFFFAOYSA-N
XLogP3.96
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate (CID 57151450) is methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccc(C=Cc2ccccc2)cc1NC(=S)NC(=O)OC.
What is the InChIKey of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate?
The InChIKey is ULFRHOSHRHAJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-27-19(25)23-17(29)21-15-11-10-14(9-8-13-6-4-3-5-7-13)12-16(15)22-18(30)24-20(26)28-2/h3-12H,1-2H3,(H2,21,23,25,29)(H2,22,24,26,30).
What are the key properties of methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate?
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate has a molecular weight of 444.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 57151450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).