N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide

C16H11F3N2O4S — CID 87890265

IUPACN-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide
SMILESO=CN(C(=O)Nc1cccc(SC(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11F3N2O4S/c17-16(18,19)26-12-3-1-2-10(6-12)20-15(23)21(8-22)11-4-5-13-14(7-11)25-9-24-13/h1-8H,9H2,(H,20,23)
InChIKeyUDGHBDODWXMOLP-UHFFFAOYSA-N
MW384.34 g/mol
LogP4.22
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide

N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide (PubChem CID 87890265) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide
PubChem CID87890265
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide
SMILESO=CN(C(=O)Nc1cccc(SC(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11F3N2O4S/c17-16(18,19)26-12-3-1-2-10(6-12)20-15(23)21(8-22)11-4-5-13-14(7-11)25-9-24-13/h1-8H,9H2,(H,20,23)
InChIKeyUDGHBDODWXMOLP-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
N-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)carbamoyl]formamide
CID 87890470
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-(trifluoromethyl)phenyl]formamide
CID 22245929
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
CID 22245951
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide
CID 87843314
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-phenylphenyl)carbamoyl]formamide
CID 87843803
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
CID 87843542
N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
CID 87890643
N-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)formamide
CID 22647661
5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[2,6-di(propan-2-yl)phenyl]formamide
CID 22245855
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide
CID 87843493

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide (CID 87890265) is N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide is O=CN(C(=O)Nc1cccc(SC(F)(F)F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide?
The InChIKey is UDGHBDODWXMOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c17-16(18,19)26-12-3-1-2-10(6-12)20-15(23)21(8-22)11-4-5-13-14(7-11)25-9-24-13/h1-8H,9H2,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide?
N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide has a molecular weight of 384.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide is sourced from PubChem (CID 87890265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).