N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide

C11H14N4OS — CID 5480733

IUPACN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C11H14N4OS/c1-7(14-15-11(12)17)9-3-5-10(6-4-9)13-8(2)16/h3-6H,1-2H3,(H,13,16)(H3,12,15,17)/b14-7+
InChIKeyIDNGSDKUQOSYRL-VGOFMYFVSA-N
MW250.33 g/mol
LogP1.20
Rot. Bonds3

About N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide

N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 5480733) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide
PubChem CID5480733
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C11H14N4OS/c1-7(14-15-11(12)17)9-3-5-10(6-4-9)13-8(2)16/h3-6H,1-2H3,(H,13,16)(H3,12,15,17)/b14-7+
InChIKeyIDNGSDKUQOSYRL-VGOFMYFVSA-N
XLogP1.20
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide (CID 5480733) is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide is CC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide?
The InChIKey is IDNGSDKUQOSYRL-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7(14-15-11(12)17)9-3-5-10(6-4-9)13-8(2)16/h3-6H,1-2H3,(H,13,16)(H3,12,15,17)/b14-7+.
What are the key properties of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide?
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 250.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 5480733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).