5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide

C12H11N4O2PS — CID 54016181

IUPAC5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide
SMILESNC(=O)c1[pH]cnc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C12H11N4O2PS/c13-9(17)8-10(14-6-19-8)15-12(20)16-11(18)7-4-2-1-3-5-7/h1-6,19H,(H2,13,17)(H2,15,16,18,20)
InChIKeyZFVHWWMSGGWJFG-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.34
Rot. Bonds3

About 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide

5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide (PubChem CID 54016181) has the molecular formula C12H11N4O2PS and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide.

Molecular Properties

Compound Name5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide
PubChem CID54016181
Molecular FormulaC12H11N4O2PS
Molecular Weight306.29 g/mol
Exact Mass306.03
IUPAC Name5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide
SMILESNC(=O)c1[pH]cnc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C12H11N4O2PS/c13-9(17)8-10(14-6-19-8)15-12(20)16-11(18)7-4-2-1-3-5-7/h1-6,19H,(H2,13,17)(H2,15,16,18,20)
InChIKeyZFVHWWMSGGWJFG-UHFFFAOYSA-N
XLogP1.34
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(3-methoxypyrazin-2-yl)carbamothioyl]benzamide
CID 14460673
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
N-carbamothioylbenzamide;naphthalene
CID 20980035
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 126619395
2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
CID 2245625
5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide
CID 14897142
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
CID 89367522
CID 89367522
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
1-N,3-N-bis[(3-hydroxy-2-pyridinyl)carbamothioyl]benzene-1,3-dicarboxamide
CID 102194897

Frequently Asked Questions

What is the IUPAC name of 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide?
The IUPAC name of 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide (CID 54016181) is 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide.
What is the SMILES notation for 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide?
The canonical SMILES for 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide is NC(=O)c1[pH]cnc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide?
The InChIKey is ZFVHWWMSGGWJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N4O2PS/c13-9(17)8-10(14-6-19-8)15-12(20)16-11(18)7-4-2-1-3-5-7/h1-6,19H,(H2,13,17)(H2,15,16,18,20).
What are the key properties of 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide?
5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide has a molecular weight of 306.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide is sourced from PubChem (CID 54016181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).