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

C13H18N4OS — CID 118731004

IUPACN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C13H18N4OS/c1-3-4-12(18)15-11-7-5-10(6-8-11)9(2)16-17-13(14)19/h5-8H,3-4H2,1-2H3,(H,15,18)(H3,14,17,19)/b16-9+
InChIKeyODEZPPMMWRMHCO-CXUHLZMHSA-N
MW278.38 g/mol
LogP1.98
Rot. Bonds5

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

N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide (PubChem CID 118731004) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide
PubChem CID118731004
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C13H18N4OS/c1-3-4-12(18)15-11-7-5-10(6-8-11)9(2)16-17-13(14)19/h5-8H,3-4H2,1-2H3,(H,15,18)(H3,14,17,19)/b16-9+
InChIKeyODEZPPMMWRMHCO-CXUHLZMHSA-N
XLogP1.98
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.98
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]butanamide?
The IUPAC name of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide (CID 118731004) is N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide?
The InChIKey is ODEZPPMMWRMHCO-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-4-12(18)15-11-7-5-10(6-8-11)9(2)16-17-13(14)19/h5-8H,3-4H2,1-2H3,(H,15,18)(H3,14,17,19)/b16-9+.
What are the key properties of N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide?
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]butanamide has a molecular weight of 278.38 g/mol, XLogP of 1.98, 5 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]butanamide is sourced from PubChem (CID 118731004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).