N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide

C11H11F3N4OS — CID 118731012

IUPACN-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
SMILESC/C(=N\NC(N)=S)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N4OS/c1-6(17-18-10(15)20)7-3-2-4-8(5-7)16-9(19)11(12,13)14/h2-5H,1H3,(H,16,19)(H3,15,18,20)/b17-6+
InChIKeyUBLLAKDRWOLBNX-UBKPWBPPSA-N
MW304.30 g/mol
LogP1.74
Rot. Bonds3

About N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 118731012) has the molecular formula C11H11F3N4OS and a molecular weight of 304.30 g/mol. Its IUPAC name is N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID118731012
Molecular FormulaC11H11F3N4OS
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC NameN-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
SMILESC/C(=N\NC(N)=S)c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N4OS/c1-6(17-18-10(15)20)7-3-2-4-8(5-7)16-9(19)11(12,13)14/h2-5H,1H3,(H,16,19)(H3,15,18,20)/b17-6+
InChIKeyUBLLAKDRWOLBNX-UBKPWBPPSA-N
XLogP1.74
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 9568512
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N-[3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]acetamide
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(1E)-1-(3-anilinophenyl)ethan-1-one thiosemicarbazone
CID 11161910
Kbf-611
CID 9574904
N-[3-[C-methyl-N-(2-methylallylthiocarbamoylamino)carbonimidoyl]phenyl]acetamide
CID 9568986
(3E)-3-(2-carbamothioylhydrazinylidene)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 9594192
methyl N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]carbamate
CID 12850430
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trichloroacetamide
CID 118731002
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide
CID 118731003
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide
CID 118731004

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide (CID 118731012) is N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide is C/C(=N\NC(N)=S)c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is UBLLAKDRWOLBNX-UBKPWBPPSA-N. The full InChI is InChI=1S/C11H11F3N4OS/c1-6(17-18-10(15)20)7-3-2-4-8(5-7)16-9(19)11(12,13)14/h2-5H,1H3,(H,16,19)(H3,15,18,20)/b17-6+.
What are the key properties of N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 304.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118731012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).