N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide

C17H15N5O5S — CID 5089049

IUPACN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N5O5S/c1-10(23)18-13-6-2-12(3-7-13)16(25)20-21-17(28)19-15(24)11-4-8-14(9-5-11)22(26)27/h2-9H,1H3,(H,18,23)(H,20,25)(H2,19,21,24,28)
InChIKeySNYDTUXFXFNAPG-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.50
Rot. Bonds4

About N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide

N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide (PubChem CID 5089049) has the molecular formula C17H15N5O5S and a molecular weight of 401.40 g/mol. Its IUPAC name is N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
PubChem CID5089049
Molecular FormulaC17H15N5O5S
Molecular Weight401.40 g/mol
Exact Mass401.08
IUPAC NameN-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15N5O5S/c1-10(23)18-13-6-2-12(3-7-13)16(25)20-21-17(28)19-15(24)11-4-8-14(9-5-11)22(26)27/h2-9H,1H3,(H,18,23)(H,20,25)(H2,19,21,24,28)
InChIKeySNYDTUXFXFNAPG-UHFFFAOYSA-N
XLogP1.50
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.50
H-Bond Donors ≤ 54
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

N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 17187393
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3346897
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409

Frequently Asked Questions

What is the IUPAC name of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide (CID 5089049) is N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide is CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The InChIKey is SNYDTUXFXFNAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5S/c1-10(23)18-13-6-2-12(3-7-13)16(25)20-21-17(28)19-15(24)11-4-8-14(9-5-11)22(26)27/h2-9H,1H3,(H,18,23)(H,20,25)(H2,19,21,24,28).
What are the key properties of N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide has a molecular weight of 401.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 5089049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).