4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide

C16H12N6O3S2 — CID 5022227

IUPAC4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NC(=S)Nc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N6O3S2/c23-13(10-6-8-12(9-7-10)22(24)25)18-15-20-21-16(27-15)19-14(26)17-11-4-2-1-3-5-11/h1-9H,(H,18,20,23)(H2,17,19,21,26)
InChIKeyURNKCAKIDWQYGA-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.51
Rot. Bonds5

About 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 5022227) has the molecular formula C16H12N6O3S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID5022227
Molecular FormulaC16H12N6O3S2
Molecular Weight400.45 g/mol
Exact Mass400.04
IUPAC Name4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NC(=S)Nc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N6O3S2/c23-13(10-6-8-12(9-7-10)22(24)25)18-15-20-21-16(27-15)19-14(26)17-11-4-2-1-3-5-11/h1-9H,(H,18,20,23)(H2,17,19,21,26)
InChIKeyURNKCAKIDWQYGA-UHFFFAOYSA-N
XLogP3.51
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 810799
4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 127048994
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319561
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
4-nitro-N-(thiatriazol-5-yl)benzamide
CID 19114267
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 5022227) is 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NC(=S)Nc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is URNKCAKIDWQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3S2/c23-13(10-6-8-12(9-7-10)22(24)25)18-15-20-21-16(27-15)19-14(26)17-11-4-2-1-3-5-11/h1-9H,(H,18,20,23)(H2,17,19,21,26).
What are the key properties of 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 400.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 5022227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).