5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide

C15H17N5O2S — CID 14897142

IUPAC5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide
SMILESCCCn1cnc(C(N)=O)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H17N5O2S/c1-2-8-20-9-17-11(12(16)21)13(20)18-15(23)19-14(22)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,21)(H2,18,19,22,23)
InChIKeyALUGLKCVKRCHSR-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.52
Rot. Bonds5

About 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide

5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide (PubChem CID 14897142) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide.

Molecular Properties

Compound Name5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide
PubChem CID14897142
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide
SMILESCCCn1cnc(C(N)=O)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H17N5O2S/c1-2-8-20-9-17-11(12(16)21)13(20)18-15(23)19-14(22)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,21)(H2,18,19,22,23)
InChIKeyALUGLKCVKRCHSR-UHFFFAOYSA-N
XLogP1.52
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide
CID 10720071
5-(carbamothioylamino)-1-methylimidazole-4-carboxamide
CID 14897145
5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide
CID 54016181
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
ethyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(benzoylcarbamothioylamino)imidazole-4-carboxylate
CID 88667184
4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 3422099
argon;N-[(4-butyl-2-pyridinyl)carbamothioyl]benzamide
CID 170549225
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951

Frequently Asked Questions

What is the IUPAC name of 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide?
The IUPAC name of 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide (CID 14897142) is 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide.
What is the SMILES notation for 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide?
The canonical SMILES for 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide is CCCn1cnc(C(N)=O)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide?
The InChIKey is ALUGLKCVKRCHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-2-8-20-9-17-11(12(16)21)13(20)18-15(23)19-14(22)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,16,21)(H2,18,19,22,23).
What are the key properties of 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide?
5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzoylcarbamothioylamino)-1-propylimidazole-4-carboxamide is sourced from PubChem (CID 14897142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).