N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide

C14H13N3O2S2 — CID 3132680

IUPACN-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide
SMILESO=C(Cc1cccs1)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H13N3O2S2/c18-12(9-11-7-4-8-21-11)16-17-14(20)15-13(19)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)(H2,15,17,19,20)
InChIKeyMQXGTZFMBFROJT-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.63
Rot. Bonds3

About N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide

N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide (PubChem CID 3132680) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide
PubChem CID3132680
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide
SMILESO=C(Cc1cccs1)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H13N3O2S2/c18-12(9-11-7-4-8-21-11)16-17-14(20)15-13(19)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)(H2,15,17,19,20)
InChIKeyMQXGTZFMBFROJT-UHFFFAOYSA-N
XLogP1.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide (CID 3132680) is N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide is O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide?
The InChIKey is MQXGTZFMBFROJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c18-12(9-11-7-4-8-21-11)16-17-14(20)15-13(19)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)(H2,15,17,19,20).
What are the key properties of N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide?
N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide has a molecular weight of 319.41 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-thiophen-2-ylacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 3132680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).