N-methyl-3-(propanoylcarbamothioylamino)benzamide

C12H15N3O2S — CID 17233204

IUPACN-methyl-3-(propanoylcarbamothioylamino)benzamide
SMILESCCC(=O)NC(=S)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C12H15N3O2S/c1-3-10(16)15-12(18)14-9-6-4-5-8(7-9)11(17)13-2/h4-7H,3H2,1-2H3,(H,13,17)(H2,14,15,16,18)
InChIKeyBJFZYFXUZYAREV-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.27
Rot. Bonds3

About N-methyl-3-(propanoylcarbamothioylamino)benzamide

N-methyl-3-(propanoylcarbamothioylamino)benzamide (PubChem CID 17233204) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-methyl-3-(propanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-methyl-3-(propanoylcarbamothioylamino)benzamide
PubChem CID17233204
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-methyl-3-(propanoylcarbamothioylamino)benzamide
SMILESCCC(=O)NC(=S)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C12H15N3O2S/c1-3-10(16)15-12(18)14-9-6-4-5-8(7-9)11(17)13-2/h4-7H,3H2,1-2H3,(H,13,17)(H2,14,15,16,18)
InChIKeyBJFZYFXUZYAREV-UHFFFAOYSA-N
XLogP1.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
N-[(3-hydroxyphenyl)carbamothioyl]propanamide
CID 4939152
methyl 3-[[3-(propanoylamino)phenyl]carbamothioylcarbamoyl]benzoate
CID 17188675
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
CID 17233208
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 54792329

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(propanoylcarbamothioylamino)benzamide?
The IUPAC name of N-methyl-3-(propanoylcarbamothioylamino)benzamide (CID 17233204) is N-methyl-3-(propanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-methyl-3-(propanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-methyl-3-(propanoylcarbamothioylamino)benzamide is CCC(=O)NC(=S)Nc1cccc(C(=O)NC)c1.
What is the InChIKey of N-methyl-3-(propanoylcarbamothioylamino)benzamide?
The InChIKey is BJFZYFXUZYAREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-10(16)15-12(18)14-9-6-4-5-8(7-9)11(17)13-2/h4-7H,3H2,1-2H3,(H,13,17)(H2,14,15,16,18).
What are the key properties of N-methyl-3-(propanoylcarbamothioylamino)benzamide?
N-methyl-3-(propanoylcarbamothioylamino)benzamide has a molecular weight of 265.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(propanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 17233204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).