N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide

C19H17N5O4S — CID 4845818

IUPACN-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17N5O4S/c20-8-7-17(25)22-14-4-2-13(3-5-14)18(26)23-24-19(29)21-10-12-1-6-15-16(9-12)28-11-27-15/h1-6,9H,7,10-11H2,(H,22,25)(H,23,26)(H2,21,24,29)
InChIKeyUDDKKNSGWPSNBW-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.58
Rot. Bonds5

About N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide

N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide (PubChem CID 4845818) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide
PubChem CID4845818
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC NameN-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17N5O4S/c20-8-7-17(25)22-14-4-2-13(3-5-14)18(26)23-24-19(29)21-10-12-1-6-15-16(9-12)28-11-27-15/h1-6,9H,7,10-11H2,(H,22,25)(H,23,26)(H2,21,24,29)
InChIKeyUDDKKNSGWPSNBW-UHFFFAOYSA-N
XLogP1.58
TPSA124.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide (CID 4845818) is N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide?
The InChIKey is UDDKKNSGWPSNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c20-8-7-17(25)22-14-4-2-13(3-5-14)18(26)23-24-19(29)21-10-12-1-6-15-16(9-12)28-11-27-15/h1-6,9H,7,10-11H2,(H,22,25)(H,23,26)(H2,21,24,29).
What are the key properties of N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide?
N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide has a molecular weight of 411.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,3-benzodioxol-5-ylmethylcarbamothioylamino)carbamoyl]phenyl]-2-cyanoacetamide is sourced from PubChem (CID 4845818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).