N-[(3-cyanophenyl)carbamothioyl]acetamide

C10H9N3OS — CID 974382

IUPACN-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C10H9N3OS/c1-7(14)12-10(15)13-9-4-2-3-8(5-9)6-11/h2-5H,1H3,(H2,12,13,14,15)
InChIKeyKYIMOORNIBOTSP-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.39
Rot. Bonds1

About N-[(3-cyanophenyl)carbamothioyl]acetamide

N-[(3-cyanophenyl)carbamothioyl]acetamide (PubChem CID 974382) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is N-[(3-cyanophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)carbamothioyl]acetamide
PubChem CID974382
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC NameN-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cccc(C#N)c1
InChIInChI=1S/C10H9N3OS/c1-7(14)12-10(15)13-9-4-2-3-8(5-9)6-11/h2-5H,1H3,(H2,12,13,14,15)
InChIKeyKYIMOORNIBOTSP-UHFFFAOYSA-N
XLogP1.39
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(3-cyanophenyl)carbamothioyl]acetamide (CID 974382) is N-[(3-cyanophenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(3-cyanophenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(3-cyanophenyl)carbamothioyl]acetamide is CC(=O)NC(=S)Nc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)carbamothioyl]acetamide?
The InChIKey is KYIMOORNIBOTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c1-7(14)12-10(15)13-9-4-2-3-8(5-9)6-11/h2-5H,1H3,(H2,12,13,14,15).
What are the key properties of N-[(3-cyanophenyl)carbamothioyl]acetamide?
N-[(3-cyanophenyl)carbamothioyl]acetamide has a molecular weight of 219.27 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 974382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).