1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide

C16H10N8O6S4 — CID 11979370

IUPAC1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide
SMILESO=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1C(=O)NC(=S)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H10N8O6S4/c25-11(19-13(31)21-15-17-5-9(33-15)23(27)28)7-3-1-2-4-8(7)12(26)20-14(32)22-16-18-6-10(34-16)24(29)30/h1-6H,(H2,17,19,21,25,31)(H2,18,20,22,26,32)
InChIKeyPQUQHKQNWWVHAA-UHFFFAOYSA-N
MW538.57 g/mol
LogP2.67
Rot. Bonds6

About 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide

1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide (PubChem CID 11979370) has the molecular formula C16H10N8O6S4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide
PubChem CID11979370
Molecular FormulaC16H10N8O6S4
Molecular Weight538.57 g/mol
Exact Mass537.96
IUPAC Name1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide
SMILESO=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1C(=O)NC(=S)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H10N8O6S4/c25-11(19-13(31)21-15-17-5-9(33-15)23(27)28)7-3-1-2-4-8(7)12(26)20-14(32)22-16-18-6-10(34-16)24(29)30/h1-6H,(H2,17,19,21,25,31)(H2,18,20,22,26,32)
InChIKeyPQUQHKQNWWVHAA-UHFFFAOYSA-N
XLogP2.67
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide?
The IUPAC name of 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide (CID 11979370) is 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide is O=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1C(=O)NC(=S)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide?
The InChIKey is PQUQHKQNWWVHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N8O6S4/c25-11(19-13(31)21-15-17-5-9(33-15)23(27)28)7-3-1-2-4-8(7)12(26)20-14(32)22-16-18-6-10(34-16)24(29)30/h1-6H,(H2,17,19,21,25,31)(H2,18,20,22,26,32).
What are the key properties of 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide?
1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide has a molecular weight of 538.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 11979370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).