4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide

C18H14N4O3S2 — CID 2285767

IUPAC4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O3S2/c1-11-7-8-13(9-15(11)22(24)25)16(23)20-17(26)21-18-19-14(10-27-18)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,20,21,23,26)
InChIKeyONSOBKJPRXYFFM-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.15
Rot. Bonds4

About 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide

4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (PubChem CID 2285767) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
PubChem CID2285767
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Name4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O3S2/c1-11-7-8-13(9-15(11)22(24)25)16(23)20-17(26)21-18-19-14(10-27-18)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,20,21,23,26)
InChIKeyONSOBKJPRXYFFM-UHFFFAOYSA-N
XLogP4.15
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
4-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1275742
4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 2293558
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 5154094
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113804
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759589
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 26208885
4-(benzenesulfonylmethyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55759385

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (CID 2285767) is 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is ONSOBKJPRXYFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-11-7-8-13(9-15(11)22(24)25)16(23)20-17(26)21-18-19-14(10-27-18)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,20,21,23,26).
What are the key properties of 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 398.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2285767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).