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

C12H16N4OS — CID 118731003

IUPACN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C12H16N4OS/c1-3-11(17)14-10-6-4-9(5-7-10)8(2)15-16-12(13)18/h4-7H,3H2,1-2H3,(H,14,17)(H3,13,16,18)/b15-8+
InChIKeyZNBBBFTXMYXMOX-OVCLIPMQSA-N
MW264.35 g/mol
LogP1.59
Rot. Bonds4

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

N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide (PubChem CID 118731003) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide
PubChem CID118731003
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C12H16N4OS/c1-3-11(17)14-10-6-4-9(5-7-10)8(2)15-16-12(13)18/h4-7H,3H2,1-2H3,(H,14,17)(H3,13,16,18)/b15-8+
InChIKeyZNBBBFTXMYXMOX-OVCLIPMQSA-N
XLogP1.59
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.59
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]propanamide?
The IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide (CID 118731003) is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide?
The canonical SMILES for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide is CCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide?
The InChIKey is ZNBBBFTXMYXMOX-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-3-11(17)14-10-6-4-9(5-7-10)8(2)15-16-12(13)18/h4-7H,3H2,1-2H3,(H,14,17)(H3,13,16,18)/b15-8+.
What are the key properties of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide?
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide has a molecular weight of 264.35 g/mol, XLogP of 1.59, 4 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]propanamide is sourced from PubChem (CID 118731003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).