N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide

C18H13N3OS3 — CID 2322142

IUPACN-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1
InChIInChI=1S/C18H13N3OS3/c22-16(11-6-2-1-3-7-11)20-17(23)21-18-19-15-12-8-4-5-9-13(12)24-10-14(15)25-18/h1-9H,10H2,(H2,19,20,21,22,23)
InChIKeySKTHSDPQLSKNQI-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.54
Rot. Bonds2

About N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide

N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide (PubChem CID 2322142) has the molecular formula C18H13N3OS3 and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide
PubChem CID2322142
Molecular FormulaC18H13N3OS3
Molecular Weight383.52 g/mol
Exact Mass383.02
IUPAC NameN-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1
InChIInChI=1S/C18H13N3OS3/c22-16(11-6-2-1-3-7-11)20-17(23)21-18-19-15-12-8-4-5-9-13(12)24-10-14(15)25-18/h1-9H,10H2,(H2,19,20,21,22,23)
InChIKeySKTHSDPQLSKNQI-UHFFFAOYSA-N
XLogP4.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide?
The IUPAC name of N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide (CID 2322142) is N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1.
What is the InChIKey of N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide?
The InChIKey is SKTHSDPQLSKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS3/c22-16(11-6-2-1-3-7-11)20-17(23)21-18-19-15-12-8-4-5-9-13(12)24-10-14(15)25-18/h1-9H,10H2,(H2,19,20,21,22,23).
What are the key properties of N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide?
N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide has a molecular weight of 383.52 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2322142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).