N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide

C17H14N4O2S — CID 76900444

IUPACN-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-15(11-6-2-1-3-7-11)19-17(24)21-20-16(23)14-10-12-8-4-5-9-13(12)18-14/h1-10,18H,(H,20,23)(H2,19,21,22,24)
InChIKeyIASBQNIEVYMTDQ-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.12
Rot. Bonds2

About N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide

N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide (PubChem CID 76900444) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide
PubChem CID76900444
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC NameN-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C17H14N4O2S/c22-15(11-6-2-1-3-7-11)19-17(24)21-20-16(23)14-10-12-8-4-5-9-13(12)18-14/h1-10,18H,(H,20,23)(H2,19,21,22,24)
InChIKeyIASBQNIEVYMTDQ-UHFFFAOYSA-N
XLogP2.12
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide?
The IUPAC name of N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide (CID 76900444) is N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide?
The canonical SMILES for N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide is O=C(NC(=S)NNC(=O)c1cc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide?
The InChIKey is IASBQNIEVYMTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-15(11-6-2-1-3-7-11)19-17(24)21-20-16(23)14-10-12-8-4-5-9-13(12)18-14/h1-10,18H,(H,20,23)(H2,19,21,22,24).
What are the key properties of N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide?
N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide has a molecular weight of 338.39 g/mol, XLogP of 2.12, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1H-indole-2-carbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 76900444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).